---
OA_place: publisher
OA_type: hybrid
PlanS_conform: '1'
_id: '20492'
abstract:
- lang: eng
text: The glassy thermal conductivities observed in crystalline inorganic perovskites
such as Cs3Bi2I6Cl3 are perplexing and lacking theoretical explanations. Here,
we first experimentally measure its thermal transport behavior from 20 to 300 K,
after synthesizing Cs3Bi2I6Cl3 single crystals. Using path-integral molecular
dynamics simulations driven by machine learning potentials, we reveal that Cs3Bi2I6Cl3
has large lattice distortions at low temperatures, which may be related to the
large atomic size mismatch. Employing the Wigner formulation of thermal transport,
we reproduce theexperimental thermal conductivities based on lattice-distorted
structures. This studythus provides a framework for predicting and understanding
glassy thermal transportin materials with strong lattice disorder.
acknowledged_ssus:
- _id: ScienComp
acknowledgement: Z.Z. acknowledges the European Union’s Horizon2020 research and innovation
programme under the Marie Skłodowska-Curie Grant Agreement No. 101034413. We acknowledge
the high-performance computing facilities offered by Institute of Science and Technology
Austria and The University of Hong Kong.
article_processing_charge: No
article_type: original
author:
- first_name: Zezhu
full_name: Zeng, Zezhu
id: 54a2c730-803f-11ed-ab7e-95b29d2680e7
last_name: Zeng
orcid: 0000-0001-5126-4928
- first_name: Zheyong
full_name: Fan, Zheyong
last_name: Fan
- first_name: Michele
full_name: Simoncelli, Michele
last_name: Simoncelli
- first_name: Chen
full_name: Chen, Chen
last_name: Chen
- first_name: Ting
full_name: Liang, Ting
last_name: Liang
- first_name: Yue
full_name: Chen, Yue
last_name: Chen
- first_name: Geoff
full_name: Thornton, Geoff
last_name: Thornton
- first_name: Bingqing
full_name: Cheng, Bingqing
id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
last_name: Cheng
orcid: 0000-0002-3584-9632
citation:
ama: Zeng Z, Fan Z, Simoncelli M, et al. Lattice distortion leads to glassy thermal
transport in crystalline Cs3Bi2I6Cl3. Proceedings of the National Academy of
Sciences. 2025;122(41):e2415664122. doi:10.1073/pnas.2415664122
apa: Zeng, Z., Fan, Z., Simoncelli, M., Chen, C., Liang, T., Chen, Y., … Cheng,
B. (2025). Lattice distortion leads to glassy thermal transport in crystalline
Cs3Bi2I6Cl3. Proceedings of the National Academy of Sciences. National
Academy of Sciences. https://doi.org/10.1073/pnas.2415664122
chicago: Zeng, Zezhu, Zheyong Fan, Michele Simoncelli, Chen Chen, Ting Liang, Yue
Chen, Geoff Thornton, and Bingqing Cheng. “Lattice Distortion Leads to Glassy
Thermal Transport in Crystalline Cs3Bi2I6Cl3.” Proceedings of the National
Academy of Sciences. National Academy of Sciences, 2025. https://doi.org/10.1073/pnas.2415664122.
ieee: Z. Zeng et al., “Lattice distortion leads to glassy thermal transport
in crystalline Cs3Bi2I6Cl3,” Proceedings of the National Academy of Sciences,
vol. 122, no. 41. National Academy of Sciences, p. e2415664122, 2025.
ista: Zeng Z, Fan Z, Simoncelli M, Chen C, Liang T, Chen Y, Thornton G, Cheng B.
2025. Lattice distortion leads to glassy thermal transport in crystalline Cs3Bi2I6Cl3.
Proceedings of the National Academy of Sciences. 122(41), e2415664122.
mla: Zeng, Zezhu, et al. “Lattice Distortion Leads to Glassy Thermal Transport in
Crystalline Cs3Bi2I6Cl3.” Proceedings of the National Academy of Sciences,
vol. 122, no. 41, National Academy of Sciences, 2025, p. e2415664122, doi:10.1073/pnas.2415664122.
short: Z. Zeng, Z. Fan, M. Simoncelli, C. Chen, T. Liang, Y. Chen, G. Thornton,
B. Cheng, Proceedings of the National Academy of Sciences 122 (2025) e2415664122.
corr_author: '1'
das_tickbox: '1'
dataavailabilitystatement: Primitive Data Types have been deposited in GitHub (Cs3Bi2I6Cl3_heat_conductivity)
(https://github.com/ZengZezhu/Cs3Bi2I6Cl3_heat_conductivity) (74).
date_created: 2025-10-19T22:01:31Z
date_published: 2025-10-14T00:00:00Z
date_updated: 2026-08-07T10:11:03Z
day: '14'
ddc:
- '540'
department:
- _id: BiCh
doi: 10.1073/pnas.2415664122
ec_funded: 1
external_id:
isi:
- '001600415200001'
pmid:
- '41052324'
file:
- access_level: open_access
checksum: 3f9cd0d67ffe9110fb238407671584b7
content_type: application/pdf
creator: dernst
date_created: 2025-10-21T10:02:15Z
date_updated: 2025-10-21T10:02:15Z
file_id: '20513'
file_name: 2025_PNAS_Zeng.pdf
file_size: 12244843
relation: main_file
success: 1
file_date_updated: 2025-10-21T10:02:15Z
fulldoi: https://doi.org/10.1073/pnas.2415664122
has_accepted_license: '1'
intvolume: ' 122'
isi: 1
issue: '41'
language:
- iso: eng
month: '10'
oa: 1
oa_version: Published Version
page: e2415664122
pmid: 1
project:
- _id: fc2ed2f7-9c52-11eb-aca3-c01059dda49c
call_identifier: H2020
grant_number: '101034413'
name: 'IST-BRIDGE: International postdoctoral program'
publication: Proceedings of the National Academy of Sciences
publication_identifier:
eissn:
- 1091-6490
publication_status: published
publisher: National Academy of Sciences
quality_controlled: '1'
related_material:
link:
- relation: software
url: https://github.com/ZengZezhu/Cs3Bi2I6Cl3_heat_conductivity
researchdata_availability: no
scopus_import: '1'
status: public
supplementarymaterial: no
title: Lattice distortion leads to glassy thermal transport in crystalline Cs3Bi2I6Cl3
tmp:
image: /images/cc_by_nc_nd.png
legal_code_url: https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
name: Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International
(CC BY-NC-ND 4.0)
short: CC BY-NC-ND (4.0)
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
volume: 122
year: '2025'
...
---
OA_place: publisher
OA_type: hybrid
_id: '20011'
abstract:
- lang: eng
text: Heat transport in glasses over a wide temperature range is critical for applications
in gate dielectrics and thermal insulators but remains poorly understood due to
the challenges in modeling vibrational anharmonicity and configurational dynamics
across the glass transition. Recent predictions show an unusual decrease in thermal
conductivity (κ) with temperature in amorphous hafnia (a-HfO2), contrasting with
the typical trend in glasses. Using molecular dynamics with a machine-learning-based
neuroevolution potential, we compute κ of a-HfO2 from 50 K to 2000 K. At low temperatures,
the Wigner transport equation captures both anharmonicity and quantum statistics.
Above 1200 K, atomic diffusion invalidates the quasiparticle picture, and we resort
to the Green–Kubo method to capture convective transport. We further extend the
Wigner transport equation to supercooled a-HfO2, revealing the crucial role of
low-frequency modes in facilitating heat transport. The computed κ, based on both
Green–Kubo and Wigner transport theories, increases continuously with temperature
up to 2000 K.
acknowledged_ssus:
- _id: ScienComp
acknowledgement: We thank Ludovic Berthier for fruitful discussions and Ting Liang
for providing the initial structures of a-SiO2. Z.Z. acknowledges funding from the
European Union’s Horizon 2020 Research and Innovation Programme, under Marie Skłodowska-Curie
grant agreement No. 101034413. The authors also acknowledge the research computing
facilities provided by HPC ISTA and ITS HKU.
article_processing_charge: Yes (in subscription journal)
article_type: original
author:
- first_name: Zezhu
full_name: Zeng, Zezhu
id: 54a2c730-803f-11ed-ab7e-95b29d2680e7
last_name: Zeng
orcid: 0000-0001-5126-4928
- first_name: Xia
full_name: Liang, Xia
last_name: Liang
- first_name: Zheyong
full_name: Fan, Zheyong
last_name: Fan
- first_name: Yue
full_name: Chen, Yue
last_name: Chen
- first_name: Michele
full_name: Simoncelli, Michele
last_name: Simoncelli
- first_name: Bingqing
full_name: Cheng, Bingqing
id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
last_name: Cheng
orcid: 0000-0002-3584-9632
citation:
ama: Zeng Z, Liang X, Fan Z, Chen Y, Simoncelli M, Cheng B. Thermal transport of
amorphous hafnia across the glass transition. ACS Materials Letters. 2025:2695-2701.
doi:10.1021/acsmaterialslett.5c00263
apa: Zeng, Z., Liang, X., Fan, Z., Chen, Y., Simoncelli, M., & Cheng, B. (2025).
Thermal transport of amorphous hafnia across the glass transition. ACS Materials
Letters. American Chemical Society. https://doi.org/10.1021/acsmaterialslett.5c00263
chicago: Zeng, Zezhu, Xia Liang, Zheyong Fan, Yue Chen, Michele Simoncelli, and
Bingqing Cheng. “Thermal Transport of Amorphous Hafnia across the Glass Transition.”
ACS Materials Letters. American Chemical Society, 2025. https://doi.org/10.1021/acsmaterialslett.5c00263.
ieee: Z. Zeng, X. Liang, Z. Fan, Y. Chen, M. Simoncelli, and B. Cheng, “Thermal
transport of amorphous hafnia across the glass transition,” ACS Materials Letters.
American Chemical Society, pp. 2695–2701, 2025.
ista: Zeng Z, Liang X, Fan Z, Chen Y, Simoncelli M, Cheng B. 2025. Thermal transport
of amorphous hafnia across the glass transition. ACS Materials Letters., 2695–2701.
mla: Zeng, Zezhu, et al. “Thermal Transport of Amorphous Hafnia across the Glass
Transition.” ACS Materials Letters, American Chemical Society, 2025, pp.
2695–701, doi:10.1021/acsmaterialslett.5c00263.
short: Z. Zeng, X. Liang, Z. Fan, Y. Chen, M. Simoncelli, B. Cheng, ACS Materials
Letters (2025) 2695–2701.
corr_author: '1'
das_tickbox: '1'
dataavailabilitystatement: All necessary source data files generated for this study
are available in the GitHub repository https://github.com/ZengZezhu/heat-conductivity-a-HfO2.
date_created: 2025-07-13T22:01:24Z
date_published: 2025-06-30T00:00:00Z
date_updated: 2026-08-07T10:06:48Z
day: '30'
ddc:
- '530'
department:
- _id: BiCh
doi: 10.1021/acsmaterialslett.5c00263
ec_funded: 1
external_id:
isi:
- '001520226300001'
file:
- access_level: open_access
checksum: d61e63439ddeaef29e9a2ee0f65c4ec1
content_type: application/pdf
creator: dernst
date_created: 2025-12-30T09:13:06Z
date_updated: 2025-12-30T09:13:06Z
file_id: '20903'
file_name: 2025_ACSMaterialsLetters_Zeng.pdf
file_size: 2402059
relation: main_file
success: 1
file_date_updated: 2025-12-30T09:13:06Z
fulldoi: https://doi.org/10.1021/acsmaterialslett.5c00263
has_accepted_license: '1'
isi: 1
language:
- iso: eng
month: '06'
oa: 1
oa_version: Published Version
page: 2695-2701
project:
- _id: fc2ed2f7-9c52-11eb-aca3-c01059dda49c
call_identifier: H2020
grant_number: '101034413'
name: 'IST-BRIDGE: International postdoctoral program'
publication: ACS Materials Letters
publication_identifier:
eissn:
- 2639-4979
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
related_material:
link:
- relation: software
url: https://github.com/ZengZezhu/heat-conductivity-a-HfO2
researchdata_availability: no
scopus_import: '1'
status: public
supplementarymaterial: no
title: Thermal transport of amorphous hafnia across the glass transition
tmp:
image: /images/cc_by_nc_nd.png
legal_code_url: https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
name: Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International
(CC BY-NC-ND 4.0)
short: CC BY-NC-ND (4.0)
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
year: '2025'
...
---
OA_type: closed access
_id: '20704'
abstract:
- lang: eng
text: Generative models have advanced significantly in sampling material systems
with continuous variables, such as atomistic structures. However, their application
to discrete variables, like atom types or spin states, remains underexplored.
In this work, we introduce a discrete flow matching model, tailored for systems
with discrete phase-space coordinates (e.g., the Ising model or a multicomponent
system on a lattice). This approach enables a single model to sample free energy
surfaces over a wide temperature range with minimal training overhead, and the
model generation is scalable to larger lattice sizes than those in the training
set. We demonstrate our approach on the 2D Ising model, showing efficient and
reliable free energy sampling. These results highlight the potential of flow matching
for low-cost, scalable free energy sampling in discrete systems and suggest promising
extensions to alchemical degrees of freedom in crystalline materials. The codebase
developed for this work is openly available at https://github.com/tuoping/alchemicalFES.
acknowledged_ssus:
- _id: ScienComp
acknowledgement: P.T. acknowledges funding from FFG MAGNIFICO and the BIDMaP Postdoctoral
Fellowship. Z.Z. acknowledges funding from the European Union’s Horizon 2020 research
and innovation program under the Marie Skłodowska-Curie grant agreement No. 101034413.
The authors acknowledge the research computing facilities provided by the Institute
of Science and Technology Austria (ISTA), and resources of the National Energy Research
Scientific Computing Center (NERSC), a Department of Energy Office of Science User
Facility using NERSC award DOEERCAP0031751 ’GenAI@NERSC’. P.T. acknowledges valued
discussions with Dr. Daniel King, Dr. Lei Wang, and Dr. Fuzhi Dai.
article_processing_charge: No
article_type: original
author:
- first_name: Ping
full_name: Tuo, Ping
id: 6e5644c0-c180-11ed-a2da-facc4c9f4f09
last_name: Tuo
- first_name: Zezhu
full_name: Zeng, Zezhu
id: 54a2c730-803f-11ed-ab7e-95b29d2680e7
last_name: Zeng
orcid: 0000-0001-5126-4928
- first_name: Jiale
full_name: Chen, Jiale
id: 4d0a9064-1ff6-11ee-9fa6-ec046c604785
last_name: Chen
orcid: 0000-0001-5337-5875
- first_name: Bingqing
full_name: Cheng, Bingqing
id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
last_name: Cheng
orcid: 0000-0002-3584-9632
citation:
ama: Tuo P, Zeng Z, Chen J, Cheng B. Scalable multitemperature free energy sampling
of classical Ising spin states. Journal of Chemical Theory and Computation.
2025;21(22):11427-11435. doi:10.1021/acs.jctc.5c01248
apa: Tuo, P., Zeng, Z., Chen, J., & Cheng, B. (2025). Scalable multitemperature
free energy sampling of classical Ising spin states. Journal of Chemical Theory
and Computation. American Chemical Society. https://doi.org/10.1021/acs.jctc.5c01248
chicago: Tuo, Ping, Zezhu Zeng, Jiale Chen, and Bingqing Cheng. “Scalable Multitemperature
Free Energy Sampling of Classical Ising Spin States.” Journal of Chemical Theory
and Computation. American Chemical Society, 2025. https://doi.org/10.1021/acs.jctc.5c01248.
ieee: P. Tuo, Z. Zeng, J. Chen, and B. Cheng, “Scalable multitemperature free energy
sampling of classical Ising spin states,” Journal of Chemical Theory and Computation,
vol. 21, no. 22. American Chemical Society, pp. 11427–11435, 2025.
ista: Tuo P, Zeng Z, Chen J, Cheng B. 2025. Scalable multitemperature free energy
sampling of classical Ising spin states. Journal of Chemical Theory and Computation.
21(22), 11427–11435.
mla: Tuo, Ping, et al. “Scalable Multitemperature Free Energy Sampling of Classical
Ising Spin States.” Journal of Chemical Theory and Computation, vol. 21,
no. 22, American Chemical Society, 2025, pp. 11427–35, doi:10.1021/acs.jctc.5c01248.
short: P. Tuo, Z. Zeng, J. Chen, B. Cheng, Journal of Chemical Theory and Computation
21 (2025) 11427–11435.
corr_author: '1'
das_tickbox: '0'
date_created: 2025-11-30T23:02:06Z
date_published: 2025-10-31T00:00:00Z
date_updated: 2026-08-07T10:29:06Z
day: '31'
department:
- _id: BiCh
- _id: DaAl
doi: 10.1021/acs.jctc.5c01248
ec_funded: 1
external_id:
isi:
- '001605927900001'
pmid:
- '41172130'
fulldoi: https://doi.org/10.1021/acs.jctc.5c01248
intvolume: ' 21'
isi: 1
issue: '22'
language:
- iso: eng
month: '10'
oa_version: None
page: 11427-11435
pmid: 1
project:
- _id: fc2ed2f7-9c52-11eb-aca3-c01059dda49c
call_identifier: H2020
grant_number: '101034413'
name: 'IST-BRIDGE: International postdoctoral program'
publication: Journal of Chemical Theory and Computation
publication_identifier:
eissn:
- 1549-9626
issn:
- 1549-9618
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
related_material:
link:
- relation: software
url: https://github.com/tuoping/alchemicalFES
researchdata_availability: no
scopus_import: '1'
status: public
supplementarymaterial: no
title: Scalable multitemperature free energy sampling of classical Ising spin states
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
volume: 21
year: '2025'
...
---
DOAJ_listed: '1'
OA_place: publisher
OA_type: gold
_id: '15311'
abstract:
- lang: eng
text: Materials with low thermal conductivity usually have complex crystal structures.
Herein we experimentally find that a simple crystal structure material AgTlI2
(I4/mcm) owns an extremely low thermal conductivity of 0.25 W/mK at room temperature.
To understand this anomaly, we perform in-depth theoretical studies based on ab
initio molecular dynamics simulations and anharmonic lattice dynamics. We find
that the unique atomic arrangement and weak chemical bonding provide a permissive
environment for strong oscillations of Ag atoms, leading to a considerable rattling
behaviour and giant lattice anharmonicity. This feature is also verified by the
experimental probability density function refinement of single-crystal diffraction.
The particularly strong anharmonicity breaks down the conventional phonon gas
model, giving rise to non-negligible wavelike phonon behaviours in AgTlI2 at 300
K. Intriguingly, unlike many strongly anharmonic materials where a small propagative
thermal conductivity is often accompanied by a large diffusive thermal conductivity,
we find an unusual coexistence of ultralow propagative and diffusive thermal conductivities
in AgTlI2 based on the thermal transport unified theory. This study underscores
the potential of simple crystal structures in achieving low thermal conductivity
and encourages further experimental research to enrich the family of materials
with ultralow thermal conductivity.
acknowledgement: "We thank Bingqing Cheng (IST Austria) and Terumasa Tadano (NIMS\r\nJapan)
for reading the manuscript and providing insightful comments.\r\nThis work is supported
by the Research Grants Council of Hong Kong\r\n(C7002-22Y and 17318122). ZZ acknowledges
the European Union’s\r\nHorizon 2020 research and innovation programme under the
Marie\r\nSkłodowska-Curie grant agreement No. 101034413. XS acknowledges\r\nfunding
from the European Union’s Horizon 2020 research and innovation programme under the
Marie Sklodowska-Curie grant agreement\r\nNo. 101034329, and the WINNING Normandy
Programme supported by\r\nthe Normandy Region. The computations were performed using\r\nresearch
computing facilities offered by Information Technology Services, at the University
of Hong Kong."
article_number: '3007'
article_processing_charge: Yes
article_type: original
arxiv: 1
author:
- first_name: Zezhu
full_name: Zeng, Zezhu
id: 54a2c730-803f-11ed-ab7e-95b29d2680e7
last_name: Zeng
orcid: 0000-0001-5126-4928
- first_name: Xingchen
full_name: Shen, Xingchen
last_name: Shen
- first_name: Ruihuan
full_name: Cheng, Ruihuan
last_name: Cheng
- first_name: Olivier
full_name: Perez, Olivier
last_name: Perez
- first_name: Niuchang
full_name: Ouyang, Niuchang
last_name: Ouyang
- first_name: Zheyong
full_name: Fan, Zheyong
last_name: Fan
- first_name: Pierric
full_name: Lemoine, Pierric
last_name: Lemoine
- first_name: Bernard
full_name: Raveau, Bernard
last_name: Raveau
- first_name: Emmanuel
full_name: Guilmeau, Emmanuel
last_name: Guilmeau
- first_name: Yue
full_name: Chen, Yue
last_name: Chen
citation:
ama: Zeng Z, Shen X, Cheng R, et al. Pushing thermal conductivity to its lower limit
in crystals with simple structures. Nature Communications. 2024;15. doi:10.1038/s41467-024-46799-3
apa: Zeng, Z., Shen, X., Cheng, R., Perez, O., Ouyang, N., Fan, Z., … Chen, Y. (2024).
Pushing thermal conductivity to its lower limit in crystals with simple structures.
Nature Communications. Springer Nature. https://doi.org/10.1038/s41467-024-46799-3
chicago: Zeng, Zezhu, Xingchen Shen, Ruihuan Cheng, Olivier Perez, Niuchang Ouyang,
Zheyong Fan, Pierric Lemoine, Bernard Raveau, Emmanuel Guilmeau, and Yue Chen.
“Pushing Thermal Conductivity to Its Lower Limit in Crystals with Simple Structures.”
Nature Communications. Springer Nature, 2024. https://doi.org/10.1038/s41467-024-46799-3.
ieee: Z. Zeng et al., “Pushing thermal conductivity to its lower limit in
crystals with simple structures,” Nature Communications, vol. 15. Springer
Nature, 2024.
ista: Zeng Z, Shen X, Cheng R, Perez O, Ouyang N, Fan Z, Lemoine P, Raveau B, Guilmeau
E, Chen Y. 2024. Pushing thermal conductivity to its lower limit in crystals with
simple structures. Nature Communications. 15, 3007.
mla: Zeng, Zezhu, et al. “Pushing Thermal Conductivity to Its Lower Limit in Crystals
with Simple Structures.” Nature Communications, vol. 15, 3007, Springer
Nature, 2024, doi:10.1038/s41467-024-46799-3.
short: Z. Zeng, X. Shen, R. Cheng, O. Perez, N. Ouyang, Z. Fan, P. Lemoine, B. Raveau,
E. Guilmeau, Y. Chen, Nature Communications 15 (2024).
corr_author: '1'
das_tickbox: '1'
dataavailabilitystatement: "All necessary source data files generated for this study
are available in the SI repository https://github.com/ZengZezhu/Thermal-conductivity-AgTlI2
see ref 72.\r\n72. Zeng, Z. et al. Source data for pushing thermal conductivity
to its lower limit in crystals with simple structures. Zenodo (2024)."
date_created: 2024-04-14T22:01:00Z
date_published: 2024-04-08T00:00:00Z
date_updated: 2026-08-07T10:33:08Z
day: '08'
ddc:
- '530'
department:
- _id: BiCh
doi: 10.1038/s41467-024-46799-3
ec_funded: 1
external_id:
arxiv:
- '2310.01838'
isi:
- '001198902100029'
pmid:
- '38589376'
file:
- access_level: open_access
checksum: f81bd6ba42f740d060fb446eeebc1035
content_type: application/pdf
creator: cchlebak
date_created: 2024-04-26T10:34:07Z
date_updated: 2024-04-26T10:34:07Z
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file_size: 3049375
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success: 1
file_date_updated: 2024-04-26T10:34:07Z
fulldoi: https://doi.org/10.1038/s41467-024-46799-3
has_accepted_license: '1'
intvolume: ' 15'
isi: 1
language:
- iso: eng
month: '04'
oa: 1
oa_version: Published Version
pmid: 1
project:
- _id: fc2ed2f7-9c52-11eb-aca3-c01059dda49c
call_identifier: H2020
grant_number: '101034413'
name: 'IST-BRIDGE: International postdoctoral program'
publication: Nature Communications
publication_identifier:
eissn:
- 2041-1723
publication_status: published
publisher: Springer Nature
quality_controlled: '1'
researchdata_availability: no
scopus_import: '1'
status: public
supplementarymaterial: no
title: Pushing thermal conductivity to its lower limit in crystals with simple structures
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
volume: 15
year: '2024'
...
---
_id: '15052'
abstract:
- lang: eng
text: "Substrate induces mechanical strain on perovskite devices, which can result
in alterations to its lattice dynamics and thermal transport. Herein, we have
performed a theoretical investigation on the anharmonic lattice dynamics and thermal
property of perovskite Rb2SnBr6 and Cs2SnBr6 under strains using perturbation
theory up to the fourth-order terms and the unified thermal transport theory.
We demonstrate a pronounced hardening of low-frequency optical phonons as temperature
increases, indicating strong lattice anharmonicity and the necessity of adopting
temperature-dependent interatomic force constants in the lattice thermal conductivity
(\r\nκL) calculations. It is found that the low-lying optical phonon modes of
Rb2SnBr6 are extremely soft and their phonon energies are almost strain independent,
which ultimately lead to a lower \r\nκL and a weaker strain dependence than Cs2SnBr6.
We further reveal that the strain dependence of these phonon modes in the A2XB6-type
perovskites weakens as their ibrational frequency decreases. This study deepens
the understanding of lattice thermal transport in perovskites A2XB6 and provides
a perspective on the selection of materials that meet the expected thermal behaviors
in practical applications."
acknowledgement: "This work is supported by the Research Grants Council of Hong Kong
(C7002-22Y and 17318122). The authors are grateful for the research computing facilities
offered by\r\nITS, HKU. Z.Z. acknowledges the European Union’s Horizon 2020 research
and innovation programme under the Marie Skłodowska-Curie Grant Agreement No. 101034413."
article_number: '054305'
article_processing_charge: No
article_type: original
author:
- first_name: Ruihuan
full_name: Cheng, Ruihuan
last_name: Cheng
- first_name: Zezhu
full_name: Zeng, Zezhu
id: 54a2c730-803f-11ed-ab7e-95b29d2680e7
last_name: Zeng
orcid: 0000-0001-5126-4928
- first_name: Chen
full_name: Wang, Chen
last_name: Wang
- first_name: Niuchang
full_name: Ouyang, Niuchang
last_name: Ouyang
- first_name: Yue
full_name: Chen, Yue
last_name: Chen
citation:
ama: Cheng R, Zeng Z, Wang C, Ouyang N, Chen Y. Impact of strain-insensitive low-frequency
phonon modes on lattice thermal transport in AxXB6-type perovskites. Physical
Review B. 2024;109(5). doi:10.1103/physrevb.109.054305
apa: Cheng, R., Zeng, Z., Wang, C., Ouyang, N., & Chen, Y. (2024). Impact of
strain-insensitive low-frequency phonon modes on lattice thermal transport in
AxXB6-type perovskites. Physical Review B. American Physical Society. https://doi.org/10.1103/physrevb.109.054305
chicago: Cheng, Ruihuan, Zezhu Zeng, Chen Wang, Niuchang Ouyang, and Yue Chen. “Impact
of Strain-Insensitive Low-Frequency Phonon Modes on Lattice Thermal Transport
in AxXB6-Type Perovskites.” Physical Review B. American Physical Society,
2024. https://doi.org/10.1103/physrevb.109.054305.
ieee: R. Cheng, Z. Zeng, C. Wang, N. Ouyang, and Y. Chen, “Impact of strain-insensitive
low-frequency phonon modes on lattice thermal transport in AxXB6-type perovskites,”
Physical Review B, vol. 109, no. 5. American Physical Society, 2024.
ista: Cheng R, Zeng Z, Wang C, Ouyang N, Chen Y. 2024. Impact of strain-insensitive
low-frequency phonon modes on lattice thermal transport in AxXB6-type perovskites.
Physical Review B. 109(5), 054305.
mla: Cheng, Ruihuan, et al. “Impact of Strain-Insensitive Low-Frequency Phonon Modes
on Lattice Thermal Transport in AxXB6-Type Perovskites.” Physical Review B,
vol. 109, no. 5, 054305, American Physical Society, 2024, doi:10.1103/physrevb.109.054305.
short: R. Cheng, Z. Zeng, C. Wang, N. Ouyang, Y. Chen, Physical Review B 109 (2024).
das_tickbox: '0'
date_created: 2024-03-04T07:41:23Z
date_published: 2024-02-14T00:00:00Z
date_updated: 2026-08-07T10:30:33Z
day: '14'
department:
- _id: BiCh
doi: 10.1103/physrevb.109.054305
ec_funded: 1
external_id:
isi:
- '001198615900003'
fulldoi: https://doi.org/10.1103/physrevb.109.054305
intvolume: ' 109'
isi: 1
issue: '5'
language:
- iso: eng
month: '02'
oa_version: None
project:
- _id: fc2ed2f7-9c52-11eb-aca3-c01059dda49c
call_identifier: H2020
grant_number: '101034413'
name: 'IST-BRIDGE: International postdoctoral program'
publication: Physical Review B
publication_identifier:
eissn:
- 2469-9969
issn:
- 2469-9950
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
researchdata_availability: no
scopus_import: '1'
status: public
supplementarymaterial: yes
title: Impact of strain-insensitive low-frequency phonon modes on lattice thermal
transport in AxXB6-type perovskites
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
volume: 109
year: '2024'
...
---
_id: '15359'
abstract:
- lang: eng
text: Molecular dynamics (MD) simulations play an important role in understanding
and engineering heat transport properties of complex materials. An essential requirement
for reliably predicting heat transport properties is the use of accurate and efficient
interatomic potentials. Recently, machine-learned potentials (MLPs) have shown
great promise in providing the required accuracy for a broad range of materials.
In this mini-review and tutorial, we delve into the fundamentals of heat transport,
explore pertinent MD simulation methods, and survey the applications of MLPs in
MD simulations of heat transport. Furthermore, we provide a step-by-step tutorial
on developing MLPs for highly efficient and predictive heat transport simulations,
utilizing the neuroevolution potentials as implemented in the GPUMD package. Our
aim with this mini-review and tutorial is to empower researchers with valuable
insights into cutting-edge methodologies that can significantly enhance the accuracy
and efficiency of MD simulations for heat transport studies.
acknowledgement: H.D. is supported by the Science Foundation from the Education Department
of Liaoning Province (No. JYTMS20231613) and the Doctoral start-up Fund of Bohai
University (No. 0523bs008). P.Y. is supported by the Israel Academy of Sciences
and Humanities & Council for Higher Education Excellence Fellowship Program for
International Postdoctoral Researchers. K.X. and T.L. acknowledge support from the
National Key R&D Project from Ministry of Science and Technology of China (No. 2022YFA1203100),
the Research Grants Council of Hong Kong (No. AoE/P-701/20), and RGC GRF (No. 14220022).
Z.Z. acknowledges the European Union’s Horizon 2020 research and innovation programme
under the Marie Skłodowska-Curie Grant Agreement No. 101034413. S.X. acknowledges
financial support from the National Natural Science Foundation of China (NNSFC)
(Grant No. 12174276).
article_number: '161101'
article_processing_charge: Yes (in subscription journal)
article_type: review
arxiv: 1
author:
- first_name: Haikuan
full_name: Dong, Haikuan
last_name: Dong
- first_name: Yongbo
full_name: Shi, Yongbo
last_name: Shi
- first_name: Penghua
full_name: Ying, Penghua
last_name: Ying
- first_name: Ke
full_name: Xu, Ke
last_name: Xu
- first_name: Ting
full_name: Liang, Ting
last_name: Liang
- first_name: Yanzhou
full_name: Wang, Yanzhou
last_name: Wang
- first_name: Zezhu
full_name: Zeng, Zezhu
id: 54a2c730-803f-11ed-ab7e-95b29d2680e7
last_name: Zeng
orcid: 0000-0001-5126-4928
- first_name: Xin
full_name: Wu, Xin
last_name: Wu
- first_name: Wenjiang
full_name: Zhou, Wenjiang
last_name: Zhou
- first_name: Shiyun
full_name: Xiong, Shiyun
last_name: Xiong
- first_name: Shunda
full_name: Chen, Shunda
last_name: Chen
- first_name: Zheyong
full_name: Fan, Zheyong
last_name: Fan
citation:
ama: 'Dong H, Shi Y, Ying P, et al. Molecular dynamics simulations of heat transport
using machine-learned potentials: A mini-review and tutorial on GPUMD with neuroevolution
potentials. Journal of Applied Physics. 2024;135(16). doi:10.1063/5.0200833'
apa: 'Dong, H., Shi, Y., Ying, P., Xu, K., Liang, T., Wang, Y., … Fan, Z. (2024).
Molecular dynamics simulations of heat transport using machine-learned potentials:
A mini-review and tutorial on GPUMD with neuroevolution potentials. Journal
of Applied Physics. AIP Publishing. https://doi.org/10.1063/5.0200833'
chicago: 'Dong, Haikuan, Yongbo Shi, Penghua Ying, Ke Xu, Ting Liang, Yanzhou Wang,
Zezhu Zeng, et al. “Molecular Dynamics Simulations of Heat Transport Using Machine-Learned
Potentials: A Mini-Review and Tutorial on GPUMD with Neuroevolution Potentials.”
Journal of Applied Physics. AIP Publishing, 2024. https://doi.org/10.1063/5.0200833.'
ieee: 'H. Dong et al., “Molecular dynamics simulations of heat transport
using machine-learned potentials: A mini-review and tutorial on GPUMD with neuroevolution
potentials,” Journal of Applied Physics, vol. 135, no. 16. AIP Publishing,
2024.'
ista: 'Dong H, Shi Y, Ying P, Xu K, Liang T, Wang Y, Zeng Z, Wu X, Zhou W, Xiong
S, Chen S, Fan Z. 2024. Molecular dynamics simulations of heat transport using
machine-learned potentials: A mini-review and tutorial on GPUMD with neuroevolution
potentials. Journal of Applied Physics. 135(16), 161101.'
mla: 'Dong, Haikuan, et al. “Molecular Dynamics Simulations of Heat Transport Using
Machine-Learned Potentials: A Mini-Review and Tutorial on GPUMD with Neuroevolution
Potentials.” Journal of Applied Physics, vol. 135, no. 16, 161101, AIP
Publishing, 2024, doi:10.1063/5.0200833.'
short: H. Dong, Y. Shi, P. Ying, K. Xu, T. Liang, Y. Wang, Z. Zeng, X. Wu, W. Zhou,
S. Xiong, S. Chen, Z. Fan, Journal of Applied Physics 135 (2024).
das_tickbox: '1'
dataavailabilitystatement: All the training and test datasets and the trained NEP
models for crystalline silicon are freely available at https://gitlab.com/brucefan1983/nep-data.
The training datasets, trained NEP, DP, and MTP models for graphene and MD input
files for reproducing Fig. 3 are freely available at https://github.com/hityingph/supporting-info/tree/main/Dong_GPUMD_Tutorial_2024.
date_created: 2024-05-05T22:01:03Z
date_published: 2024-04-28T00:00:00Z
date_updated: 2026-08-07T10:35:13Z
day: '28'
ddc:
- '530'
department:
- _id: BiCh
doi: 10.1063/5.0200833
ec_funded: 1
external_id:
arxiv:
- '2401.16249'
isi:
- '001215967400009'
file:
- access_level: open_access
checksum: 4d6abb3ebe058ce8eebf4fc7e9cdda0d
content_type: application/pdf
creator: dernst
date_created: 2024-05-13T08:07:44Z
date_updated: 2024-05-13T08:07:44Z
file_id: '15382'
file_name: 2024_JourApplPhysics_Dong.pdf
file_size: 3240613
relation: main_file
success: 1
file_date_updated: 2024-05-13T08:07:44Z
fulldoi: https://doi.org/10.1063/5.0200833
has_accepted_license: '1'
intvolume: ' 135'
isi: 1
issue: '16'
language:
- iso: eng
month: '04'
oa: 1
oa_version: Preprint
project:
- _id: fc2ed2f7-9c52-11eb-aca3-c01059dda49c
call_identifier: H2020
grant_number: '101034413'
name: 'IST-BRIDGE: International postdoctoral program'
publication: Journal of Applied Physics
publication_identifier:
eissn:
- 1089-7550
issn:
- 0021-8979
publication_status: published
publisher: AIP Publishing
quality_controlled: '1'
related_material:
link:
- relation: software
url: https://gitlab.com/brucefan1983/nep-data
researchdata_availability: no
scopus_import: '1'
status: public
supplementarymaterial: no
title: 'Molecular dynamics simulations of heat transport using machine-learned potentials:
A mini-review and tutorial on GPUMD with neuroevolution potentials'
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
volume: 135
year: '2024'
...
---
_id: '14425'
abstract:
- lang: eng
text: 'Water adsorption and dissociation processes on pristine low-index TiO2 interfaces
are important but poorly understood outside the well-studied anatase (101) and
rutile (110). To understand these, we construct three sets of machine learning
potentials that are simultaneously applicable to various TiO2 surfaces, based
on three density-functional-theory approximations. Here we show the water dissociation
free energies on seven pristine TiO2 surfaces, and predict that anatase (100),
anatase (110), rutile (001), and rutile (011) favor water dissociation, anatase
(101) and rutile (100) have mostly molecular adsorption, while the simulations
of rutile (110) sensitively depend on the slab thickness and molecular adsorption
is preferred with thick slabs. Moreover, using an automated algorithm, we reveal
that these surfaces follow different types of atomistic mechanisms for proton
transfer and water dissociation: one-step, two-step, or both. These mechanisms
can be rationalized based on the arrangements of water molecules on the different
surfaces. Our finding thus demonstrates that the different pristine TiO2 surfaces
react with water in distinct ways, and cannot be represented using just the low-energy
anatase (101) and rutile (110) surfaces.'
acknowledgement: F.S., J.H., and B.C. thank the Swiss National Supercomputing Centre
(CSCS) for the generous allocation of CPU hours via production project s1108 at
the Piz Daint supercomputer. B.C. acknowledges resources provided by the Cambridge
Tier-2 system operated by the University of Cambridge Research Computing Service
funded by EPSRC Tier-2 capital grant EP/P020259/1. J.C. acknowledges the Beijing
Natural Science Foundation for support under grant No. JQ22001. F.S., and J.H. thank
the Swiss Platform for Advanced Scientific Computing (PASC) via the 2021-2024 “Ab
Initio Molecular Dynamics at the Exa-Scale” project. This project has received funding
from the European Union’s Horizon 2020 research and innovation programme under the
Marie Skłodowska-Curie grant agreement No 101034413.
article_number: '6131'
article_processing_charge: Yes
article_type: original
arxiv: 1
author:
- first_name: Zezhu
full_name: Zeng, Zezhu
id: 54a2c730-803f-11ed-ab7e-95b29d2680e7
last_name: Zeng
orcid: 0000-0001-5126-4928
- first_name: Felix
full_name: Wodaczek, Felix
id: 8b4b6a9f-32b0-11ee-9fa8-bbe85e26258e
last_name: Wodaczek
orcid: 0009-0000-1457-795X
- first_name: Keyang
full_name: Liu, Keyang
last_name: Liu
- first_name: Frederick
full_name: Stein, Frederick
last_name: Stein
- first_name: Jürg
full_name: Hutter, Jürg
last_name: Hutter
- first_name: Ji
full_name: Chen, Ji
last_name: Chen
- first_name: Bingqing
full_name: Cheng, Bingqing
id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
last_name: Cheng
orcid: 0000-0002-3584-9632
citation:
ama: Zeng Z, Wodaczek F, Liu K, et al. Mechanistic insight on water dissociation
on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations.
Nature Communications. 2023;14. doi:10.1038/s41467-023-41865-8
apa: Zeng, Z., Wodaczek, F., Liu, K., Stein, F., Hutter, J., Chen, J., & Cheng,
B. (2023). Mechanistic insight on water dissociation on pristine low-index TiO2
surfaces from machine learning molecular dynamics simulations. Nature Communications.
Springer Nature. https://doi.org/10.1038/s41467-023-41865-8
chicago: Zeng, Zezhu, Felix Wodaczek, Keyang Liu, Frederick Stein, Jürg Hutter,
Ji Chen, and Bingqing Cheng. “Mechanistic Insight on Water Dissociation on Pristine
Low-Index TiO2 Surfaces from Machine Learning Molecular Dynamics Simulations.”
Nature Communications. Springer Nature, 2023. https://doi.org/10.1038/s41467-023-41865-8.
ieee: Z. Zeng et al., “Mechanistic insight on water dissociation on pristine
low-index TiO2 surfaces from machine learning molecular dynamics simulations,”
Nature Communications, vol. 14. Springer Nature, 2023.
ista: Zeng Z, Wodaczek F, Liu K, Stein F, Hutter J, Chen J, Cheng B. 2023. Mechanistic
insight on water dissociation on pristine low-index TiO2 surfaces from machine
learning molecular dynamics simulations. Nature Communications. 14, 6131.
mla: Zeng, Zezhu, et al. “Mechanistic Insight on Water Dissociation on Pristine
Low-Index TiO2 Surfaces from Machine Learning Molecular Dynamics Simulations.”
Nature Communications, vol. 14, 6131, Springer Nature, 2023, doi:10.1038/s41467-023-41865-8.
short: Z. Zeng, F. Wodaczek, K. Liu, F. Stein, J. Hutter, J. Chen, B. Cheng, Nature
Communications 14 (2023).
corr_author: '1'
das_tickbox: '1'
dataavailabilitystatement: "The machine learning potentials, training sets, sample
DFT and metadynamics input files, PYTHON data analysis scripts and other necessary
source data files generated for this study are available in the SI repository (https://github.com/BingqingCheng/TiO2-water)
see ref 58.\r\n58. Zeng, Z. et al. Source data for Mechanistic insight on water
dissociation on pristine low-index TiO2 surfaces from machine learning molecular
dynamics simulations, Zenodo, https://zenodo.org/record/8301965 (2023)."
date_created: 2023-10-15T22:01:10Z
date_published: 2023-10-02T00:00:00Z
date_updated: 2026-08-07T11:00:29Z
day: '02'
ddc:
- '540'
- '000'
department:
- _id: BiCh
- _id: GradSch
doi: 10.1038/s41467-023-41865-8
ec_funded: 1
external_id:
arxiv:
- '2303.07433'
isi:
- '001084354900008'
pmid:
- '37783698'
file:
- access_level: open_access
checksum: 7d1dffd36b672ec679f08f70ce79da87
content_type: application/pdf
creator: dernst
date_created: 2023-10-16T07:34:49Z
date_updated: 2023-10-16T07:34:49Z
file_id: '14432'
file_name: 2023_NatureComm_Zeng.pdf
file_size: 3194116
relation: main_file
success: 1
file_date_updated: 2023-10-16T07:34:49Z
fulldoi: https://doi.org/10.1038/s41467-023-41865-8
has_accepted_license: '1'
intvolume: ' 14'
isi: 1
language:
- iso: eng
month: '10'
oa: 1
oa_version: Published Version
pmid: 1
project:
- _id: fc2ed2f7-9c52-11eb-aca3-c01059dda49c
call_identifier: H2020
grant_number: '101034413'
name: 'IST-BRIDGE: International postdoctoral program'
publication: Nature Communications
publication_identifier:
eissn:
- 2041-1723
publication_status: published
publisher: Springer Nature
quality_controlled: '1'
related_material:
link:
- relation: software
url: https://github.com/BingqingCheng/TiO2-water
researchdata_availability: yes
scopus_import: '1'
status: public
supplementarymaterial: yes
title: Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces
from machine learning molecular dynamics simulations
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
volume: 14
year: '2023'
...
---
_id: '14605'
abstract:
- lang: eng
text: The phonon transport mechanisms and ultralow lattice thermal conductivities
(κL) in silver halide AgX (X=Cl,Br,I) compounds are not yet well understood. Herein,
we study the lattice dynamics and thermal property of AgX under the framework
of perturbation theory and the two-channel Wigner thermal transport model based
on accurate machine learning potentials. We find that an accurate extraction of
the third-order atomic force constants from largely displaced configurations is
significant for the calculation of the κL of AgX, and the coherence thermal transport
is also non-negligible. In AgI, however, the calculated κL still considerably
overestimates the experimental values even including four-phonon scatterings.
Molecular dynamics (MD) simulations using machine learning potential suggest an
important role of the higher-than-fourth-order lattice anharmonicity in the low-frequency
phonon linewidths of AgI at room temperature, which can be related to the simultaneous
restrictions of the three- and four-phonon phase spaces. The κL of AgI calculated
using MD phonon lifetimes including full-order lattice anharmonicity shows a better
agreement with experiments.
acknowledgement: This work is supported by the Research Grants Council of Hong Kong
(Grants No. 17318122 and No. 17306721). The authors are grateful for the research
computing facilities offered by ITS, HKU. Z.Z. acknowledges the European Union’s
Horizon 2020 research and innovation program under the Marie Skłodowska-Curie Grant
Agreement No. 101034413.
article_number: '174302'
article_processing_charge: No
article_type: original
author:
- first_name: Niuchang
full_name: Ouyang, Niuchang
last_name: Ouyang
- first_name: Zezhu
full_name: Zeng, Zezhu
id: 54a2c730-803f-11ed-ab7e-95b29d2680e7
last_name: Zeng
orcid: 0000-0001-5126-4928
- first_name: Chen
full_name: Wang, Chen
last_name: Wang
- first_name: Qi
full_name: Wang, Qi
last_name: Wang
- first_name: Yue
full_name: Chen, Yue
last_name: Chen
citation:
ama: Ouyang N, Zeng Z, Wang C, Wang Q, Chen Y. Role of high-order lattice anharmonicity
in the phonon thermal transport of silver halide AgX (X=Cl,Br, I). Physical
Review B. 2023;108(17). doi:10.1103/PhysRevB.108.174302
apa: Ouyang, N., Zeng, Z., Wang, C., Wang, Q., & Chen, Y. (2023). Role of high-order
lattice anharmonicity in the phonon thermal transport of silver halide AgX (X=Cl,Br,
I). Physical Review B. American Physical Society. https://doi.org/10.1103/PhysRevB.108.174302
chicago: Ouyang, Niuchang, Zezhu Zeng, Chen Wang, Qi Wang, and Yue Chen. “Role of
High-Order Lattice Anharmonicity in the Phonon Thermal Transport of Silver Halide
AgX (X=Cl,Br, I).” Physical Review B. American Physical Society, 2023.
https://doi.org/10.1103/PhysRevB.108.174302.
ieee: N. Ouyang, Z. Zeng, C. Wang, Q. Wang, and Y. Chen, “Role of high-order lattice
anharmonicity in the phonon thermal transport of silver halide AgX (X=Cl,Br, I),”
Physical Review B, vol. 108, no. 17. American Physical Society, 2023.
ista: Ouyang N, Zeng Z, Wang C, Wang Q, Chen Y. 2023. Role of high-order lattice
anharmonicity in the phonon thermal transport of silver halide AgX (X=Cl,Br, I).
Physical Review B. 108(17), 174302.
mla: Ouyang, Niuchang, et al. “Role of High-Order Lattice Anharmonicity in the Phonon
Thermal Transport of Silver Halide AgX (X=Cl,Br, I).” Physical Review B,
vol. 108, no. 17, 174302, American Physical Society, 2023, doi:10.1103/PhysRevB.108.174302.
short: N. Ouyang, Z. Zeng, C. Wang, Q. Wang, Y. Chen, Physical Review B 108 (2023).
corr_author: '1'
das_tickbox: '0'
date_created: 2023-11-26T23:00:54Z
date_published: 2023-11-01T00:00:00Z
date_updated: 2026-08-07T11:09:12Z
day: '01'
department:
- _id: BiCh
doi: 10.1103/PhysRevB.108.174302
ec_funded: 1
external_id:
isi:
- '001101152500001'
fulldoi: https://doi.org/10.1103/PhysRevB.108.174302
intvolume: ' 108'
isi: 1
issue: '17'
language:
- iso: eng
month: '11'
oa_version: None
project:
- _id: fc2ed2f7-9c52-11eb-aca3-c01059dda49c
call_identifier: H2020
grant_number: '101034413'
name: 'IST-BRIDGE: International postdoctoral program'
publication: Physical Review B
publication_identifier:
eissn:
- 2469-9969
issn:
- 2469-9950
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
researchdata_availability: no
scopus_import: '1'
status: public
supplementarymaterial: yes
title: Role of high-order lattice anharmonicity in the phonon thermal transport of
silver halide AgX (X=Cl,Br, I)
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
volume: 108
year: '2023'
...