Method to extract anharmonic force constants from first principles calculations

Cited by (388)

Items 301–388 of 388

1. Anharmonic effects on the reflectivity of CaS and MgS: a first-principles based study
   Artem Chmeruk, Maribel Núñez Valdez · 2023 · Applied Physics A
2. Intrinsically high thermoelectric figure of merit of half-Heusler ZrRuTe
   Sonu Prasad Keshri, Amal Medhi · 2020 · Journal of Physics Condensed Matter
3. Report on the Seventh U.S.–Japan Joint Seminar on Nanoscale Transport Phenomena—Science and Engineering
   Baratunde A. Cola, Hirofumi Daiguji, Chris Dames, Nicholas X. Fang, Kazuyoshi Fushinobu, S. Inoue, Gota Kikugawa, Masamichi Kohno B, Satish Kumar, Deyu Li et al. · 2013 · Nanoscale and Microscale Thermophysical Engineering
4. Prediction of NbXGe (X = Rh, Ir) half-Heusler semiconducting compounds with promising thermoelectric property using 18-electron rule
   Yafan Wang, Jia Li, Jiaxi Wang, Fuli He, Xiuting Xu, Yang Liu, Fuxing Yin · 2021 · Applied Physics A
5. Predicting the lattice thermal conductivity of solids by solving the Boltzmann transport equation: AFLOW - AAPL an automated, accurate and effcient framework
   José J. Plata, Demet Usanmaz, Pinku Nath, Cormac Toher, Jesús Carrete, Mark Asta, Maarten de Jong, Marco Buongiorno Nardelli, Marco Fornari, Stefano Curtarolo A · 2016 · arXiv (Cornell University)
6. Modeling phonons in nanomaterials
   Lucas Lindsay, Tribhuwan Pandey · 2023 · Elsevier eBooks
7. Negative thermal expansion properties of strongly anharmonic ScF3: A first-principles calculation
   Gang Liu, Xiaodong Qiu, Fengli Cao, Shengqi Chi · 2025 · Physics Letters A
8. Comparable thermal transport between L i 15 S i 4 and LiSi
   Xing Xiang, Yanguang Zhou · 2025 · Physical Review Materials
9. Microscopic mechanism of low lattice thermal conductivity induced by strong anharmonic vibrations in thermoelectric zintl compounds K X As ( X = Sn, Ge)
   Jiawei Cui, Yinchang Zhao, Jun Ni, Zhenhong Dai · 2025 · Chinese Journal of Physics
10. Rattling-driven low thermal conductivity in Cs Ca X ( X = Bi , P ) and anomalous optical phonon dominance in Cs Ca P
    Yufeng Liang, Yinchang Zhao, Xichang Wang, Jun Ni, Zhenhong Dai · 2025 · Physical Review Applied
11. Tensor Learning and Compression of N-Phonon Interactions
    Yao Luo, Dhruv Mangtani, Shiyu Peng, Jia Yao, Sergei Kliavinek, Marco Bernardi · 2025 · Physical Review Letters
12. Kohn anomalies and phonon anharmonicity in iridium
    Shaofei Wang, Simon Thébaud, Duncan H. Moseley, James Torres, Michael E. Manley, Yongqiang Q. Cheng, Songxue Chi, Douglas L. Abernathy, Garrett E. Granroth, Andrei T. Savici et al. · 2025 · Physical review. B./Physical review. B
13. Essential role of lattice anharmonicity and coherent contributions in YAgTe 2
    Yue Wang, Yinchang Zhao, Jun Ni, Zhenhong Dai · 2026 · Physical review. B./Physical review. B
14. Ambipolar thermoelectric performance enabled by low lattice thermal conductivity and high-mobility carriers in Ag 3 SX ( X = Cl , Br, I) antiperovskites
    Xiangyu Zeng, Guangming Niu, Xiaowei Wang, Jutao Jiang, Yutong Zhang, Anmin Chen, Mingxing Jin, Kaijun Yuan, Laizhi Sui · 2026 · Physical review. B./Physical review. B
15. Deep learning approaches for determining solid-state anharmonic phonon dynamics and thermodynamics: accuracy at an affordable cost
    Maria Petrov, Raymond G. Schireman, Davide Mitoli, Michael T. Ruggiero · 2026 · Digital Discovery
16. Enhancement of thermoelectric figure of merit by using nonequilibrium state between electrons and phonons
    Shin Yabuuchi, Yosuke Kurosaki, Naoto Fukatani, Jun Hayakawa · 2020 · Applied Physics Letters
17. First principles thermal transport modeling in GaN and related materials
    Lucas Lindsay · 2022 · Elsevier eBooks
18. Reciprocal space temperature-dependent phonons method from ab-initio dynamics
    Ibrahim Buba Garba, Tommaso Morresi, Charles Bouillaguet, Michele Casula, Lorenzo Paulatto · 2023 · Journal of Physics Condensed Matter
19. Ab initio investigations on lattice dynamics and thermal transport properties of ThO2
    Weiqiang Wang, Yinchang Zhao, Jun Ni, Sheng Meng, Zhenhong Dai · 2023 · Materials Chemistry and Physics
20. Thermal transport across a vacuum gap between two reconstructed Si-nanomembranes
    Agustin Matias Mancardo Viotti, Edgar Alejandro Bea, Alejandro Monastra, M. Florencia Carusela · 2025 · Physica E Low-dimensional Systems and Nanostructures
21. First-principles investigation of auxetic piezoelectric effect in nitride perovskites
    Y.Z. Peng, Zun‐Yi Deng, Siyu Song, Gang Tang, Jiawang Hong · 2025 · Physical Chemistry Chemical Physics
22. MACHINE LEARNING FOR THERMAL PROPERTIES OF INORGANIC CRYSTALS
    Ogheneyoma Aghoghovbia, Joshua Ojih, Ming Hu · 2025 · Annual Reviews of Heat Transfer
23. First Principles Calculations
    Pol Torres · 2018 · Springer theses
24. Theoretical Study of the Phonon Scattering Probabilities and Thermodynamic Properties for Vacancy in Explosive
    Yao Long, Jun Chen · 2021 · Propellants Explosives Pyrotechnics
25. An Enhanced Statistical Phonon Transport Model for Nanoscale Thermal Transport
    Michael P. Medlar, Edward C Hensel · 2022 · ASME Journal of Heat and Mass Transfer
26. An Enhanced Statistical Phonon Transport Model for Nanoscale Thermal Transport and Design
    Michael P. Medlar · 2021 · RIT Scholar Works (Rochester Institute of Technology)
27. Phonon Studies
    Olivier A. Delaire, Constantine Stassis · 2012 · Characterization of Materials
28. Theoretical Study of the Local Vibrational Modes at Shock Wave Front for Energetic Material
    Yao Long, Jun Chen · 2020 · Propellants Explosives Pyrotechnics
29. Thermoelectric transport in zinc antimonide ZnSb
    Appala Naidu Gandi, Nishant Dahare · 2023 · Physica B Condensed Matter
30. Thermal conductivities of ultra-lightweight C 12 -based type-VII clathrates: an ab initio and comparative study
    Guohui Zheng · 2023 · Journal of Physics D Applied Physics
31. A computational screening of Ta–Sb intermetallics at high pressure
    Diwei Shi, Jiexi Song, Yanqing Qin, Xinyu Chen, Shiyu Du · 2024 · Journal of Applied Physics
32. Strong influence of fully quartic anharmonicity on thermoelectric properties of Li3X (X= Sb, Bi) compounds: A first principle study
    Lijun Ni, Yinchang Zhao, Yue Wang, Xuhao Song, Wuyi Li, Zhendong Chen, Zhenhong Dai · 2025 · Journal of Physics and Chemistry of Solids
33. Unveiling the thermoelectric potential of KBaBi: a dive into high-temperature stability and thermoelectric performance
    Ning Liu, Min He, Yinchang Zhao, Jun Ni, Zhenhong Dai · 2025 · The European Physical Journal B
34. First-principles study of the lattice thermal conductivity in NbOCl2
    Qingfang Li, Lei Zhang, Cuihong Yang, Chungang Duan, Xiangang Wan, Jian Zhou · 2025 · New Journal of Physics
35. Anomalous and ultralow axial thermal conductivity in layered XAgO2 (X = K, Rb, Cs) driven by bonding anisotropy and rattling-like vibrations
    Xinrui Li, Yinchang Zhao, Pengfei Sui, Jun Ni, Zhenhong Dai · 2025 · Physica E Low-dimensional Systems and Nanostructures
36. Exploring the Role of Four-Phonon Scattering in the Lattice Thermal Transport of LaMoN 3
    Manjari Jain, Sanchi Monga, Saswata Bhattacharya · 2026 · The Journal of Physical Chemistry Letters
37. Theoretical investigation of the functional and photocatalytic properties of Li 2 TiX 6 (X = Cl, Br, and I) double perovskites using density functional theory
    Lalrin Puia, Laltha Kimi, Angela Chinggelkim, Renthlei Zosiamliana, Lalhum Hima, Lalengmawia Celestine, Lalrin Thara, Shivraj Gurung, Lalhriat Zuala · 2026 · New Journal of Chemistry
38. Four-phonon thermal conductivity: Numerical sensitivities, convergence, and machine-learning acceleration
    Ankit Jain, Rajan Kumar, Jyotishraj Thoudam, Nidheesh Virakante · 2026 · Journal of Applied Physics
39. The rmal Transport in Semiconductors and Metals from First-Principles
    Ankit Jain · 2015
40. High thermoelectric performance of a Sc 2 Si 2 Te 6 monolayer at medium temperatures: an ab initio study
    Wenwu Shi, Ni-Na Ge, Sheng Fu Yu, Jiajing Wu, Tao Hu, Jun Wei, Xiao Yu Yan, Xinzhong Wang, Zhiguo Wang · 2022 · Physical Chemistry Chemical Physics
41. Effect of atomic substitution and structure on thermal conductivity in monolayers H-MN and T-MN (M = B, Al, Ga)
    Yulin Zhang, Siyu Gan, Jialu Li, Yi Tian, Xihao Chen, Gehong Su, Yu Lin Hu, Ning Wang · 2024 · Physical Chemistry Chemical Physics
42. Pressure-induced extreme anisotropic behavior of thermoelectric properties in crystalline β-CuSCN
    Hui Zhang, Jincheng Yue, Shuailing Ma, Siqi Guo, Ning Wang, Junda Li, Chen Shen, Yanhui Liu, Tian Shu Cui · 2024 · Journal of Alloys and Compounds
43. The influence of lattice anharmonicity on the thermal transport properties of two-dimensional MgF2
    Aixian She, Yinchang Zhao, Jun Ni, Zhenhong Dai · 2024 · Journal of Physics D Applied Physics
44. Unveiling the role of high-order anharmonicity in thermal expansion: A first-principles perspective
    Tianxu 天旭 Zhang 张, Kun Zhou, Yingjian 英健 Li 李, Chenhao 晨浩 Yi 易, Muhammad Faizan, Yuhao Fu, Xinjiang Wang, Lijun Zhang · 2025 · Chinese Physics B
45. Automatic differentiation approach for property computations in nanoscale thermal transport
    Prabhakar Marepalli, Sanjay R. Mathur, Jayathi Y. Murthy · 2020 · Computer Physics Communications
46. Phonon dispersion relations of crystalline solids based on LAMMPS package*
    Zhiyong Wei, Tianhang Qi, Weiyu Chen, Yunfei Chen · 2021 · Chinese Physics B
47. Surface phonons limit heat conduction in ultra-thin films
    Michimasa Morita, Takuma Shiga · 2020 · arXiv (Cornell University)
48. Gehlenite as a Potential Material for Thermal Barrier Coatings
    Igor K. Igumenov, Majid Zeraati, Dmitrii A. Samoshkin, Sergey F. Solodovnikov, Yuliya D. Gritsenko, P. Yu. Plechov, Tao Fan, Vladimir Yu. Ulianitsky, Батраев Игорь Сергеевич, R. A. Shutilov et al. · 2024 · SSRN Electronic Journal
49. Vibrational lifetimes of hydrated phospholipids
    Tayebeh Jadidi, Mehrnaz Anvari, Alireza Mashaghi, Muhammad Sahimi, Mohammad Reza Rahimi Tabar · 2013 · Europhysics Letters (EPL)
50. Revealing the anomalous nonequilibrium carrier relaxation dynamics in C60-related materials
    Shota Ono, Hiroyuki Shima, Yasunori Toda · 2013 · Transactions of the Materials Research Society of Japan
51. Atomistic Calculations of Heat Transport in a Silicon Crystal
    Nobuhiko Kobayashi, Kohei Yamamoto, Hiroyuki Ishii, Kei Hirose · 2014 · e-Journal of Surface Science and Nanotechnology
52. Cerium-, Samarium-, Holmium-Doped Bi88Sb12
    Cyril P. Opeil, Kevin C. Lukas · 2013 · Lecture notes in nanoscale science and technology
53. Materials Science Using All Electron Mixed Basis Program TOMBO
    Ryoji Sahara, Shota Ono, Kaoru Ohno · 2014 · Materia Japan
54. Alloy composition of half-Heusler compounds for high thermoelectric performance
    Keisuke Yamamoto, Takuma Shiga, Junichiro Shiomi · 2015 · Transactions of the JSME (in Japanese)
55. Phonon Optimized Potentials
    Andrew Rohskopf, Hamid Reza Seyf, Kiarash Gordiz, Asegun S. Henry · 2016 · arXiv (Cornell University)
56. Thermal Phonon Transport and Its Control at the Nanoscale
    Junichiro Shiomi · 2017 · TRENDS IN THE SCIENCES
57. Theoretical study of the microscopic Doppler effect for energetic material
    Yao Long, Jun Chen · 2019 · The Philosophical Magazine A Journal of Theoretical Experimental and Applied Physics
58. Thermal Conductance Analysis of Sintered Nanostructures from the Viewpoint of Phonon Transport
    Takuma Hori, Junichiro Shiomi · 2015 · Journal of the Japan Society of Powder and Powder Metallurgy
59. An unintrusive approach to the computation of derivatives: Applications in nanoscale thermal transport
    Prabhakar Marepalli, Sanjay R. Mathur, Jayathi Y. Murthy · 2020 · Elsevier eBooks
60. A Study on Phonon-Mediated Thermal Transport and Lattice Thermal Conductivity Prediction Using First-Principles Calculations
    Aung Phone Maung, Chung Hao Hsu · 2020 · Key engineering materials
61. Electron and Phonon Transport
    Zhuomin M. Zhang · 2020 · Mechanical engineering series
62. A Computational Method for Studying Vibrational Mode Dynamics
    Andrew Rohskopf, Ruiyang Li, Tengfei Luo, Asegun S. Henry · 2021 · arXiv (Cornell University)
63. Computational Revolutions in Lattice Thermal Conductivity
    Lahiruni Isurika Ranasinghe, Chung Hao Hsu · 2021 · Diffusion and defect data, solid state data. Part B, Solid state phenomena/Solid state phenomena
64. Thermoelectric transport properties of metal phosphide XLiP (X = Sr,Ba)
    Xingzhu Yuan, Yinchang Zhao, Jun Ni, Sheng Meng, Zhenhong Dai · 2023 · Journal of Physics Condensed Matter
65. A High-Throughput Computational Screening of Tantalum Antimonide Phases at High Pressure
    Diwei Shi, Jiexi Song, Yanqing Qin, Xinyu Chen, Xiwu Gong, Shiyu Du · 2023 · SSRN Electronic Journal
66. The efficient method of lattice dynamics calculation: Monte Carlo integration with importance sampling
    Michimasa Morita, Junichiro Shiomi · 2025 · Journal of Physics Condensed Matter
67. Extremely large range regulation of thermal conductivity of penta-BCN by tensile strain
    Heying Chu, Pengsen Zhao, Xiaotian Dong, Jingchuan Zhang, Zhaoxia Liu, Hongzhou Zhang · 2025 · Physica B Condensed Matter
68. Directional dependence of thermoelectric properties in Na2AgAs: Contributions of in-plane rattling and multiple energy valleys
    Xinrui Li, Yinchang Zhao, Pengfei Sui, Jun Ni, Zhenhong Dai · 2025 · Journal of Applied Physics
69. Thermoelectric performance of Li-based Heusler compounds: a multiscale computational review
    Qian Guo, Yinchang Zhao, Jun Ni, Zhenhong Dai · 2025 · Physical Chemistry Chemical Physics
70. Engineering Ultrahigh Thermal Conductivity in Buckling Structure by Activating Lone Pair Electrons
    Haofeng Qin, Yi Zhang, Jianzhou Lin, Donghai Wei, Jianing Xu, Yujie Zhang, Guangzhao Qin · 2026 · The Journal of Physical Chemistry Letters
71. Lattice thermal conductivity of SiC in biphenylene network: a first-principles study
    Xiaodong Qiu, Shengqi Chi, Fengli Cao, Gang Liu · 2026 · Solid State Communications
72. Beyond Boltzmann transport: Green–Kubo prediction of lattice thermal conductivity with machine-learned potentials
    Xiaoying Zhang, Ning Liu, Qian Guo, Guo-Yong Shi, Yue Wang · 2026 · The Journal of Chemical Physics
73. Prediction of thermal conductivity and strategies for heat transport reduction in bismuth : an ab initio study .
    Maksim Markov · 2016
74. Physically Interpretable Force Constants Based on Spherical Tensor Expansion: Efficient Parameter Reduction for Low-Symmetry Systems
    Daigo ITO, Kota Hashimoto, Tomonori Tanaka, Yoshihiro Gohda · 2026 · Journal of the Physical Society of Japan
75. Electron localization in Janus structure enhances phonon thermal transport in M2C (M = V, Nb, Ta) MXene
    Tianfu Cao, Xiaoxia Wang, Donghai Wei, Bo Peng, Huimin Wang, Tao Ouyang, Guangzhao Qin · 2026 · Applied Physics Letters
76. Bond-rigidity heterogeneity induced anomalous strong bond–strong anharmonicity and coherent phonon transport in the ultralow lattice thermal conductivity compounds X Ag Y ( X = K , Rb , Cs ; Y = S , Se , Te )
    Xinrui Li, Yinchang Zhao, Pengfei Sui, Jun Ni, Zhenhong Dai · 2026 · Physical review. B./Physical review. B
77. Anomalous mass effect and coherent phonon transport in layered ternary chalcogenides X Sc Y 2 ( X = Li , Na; Y = Se , Te)
    Shuangshuang Luan, Yinchang Zhao, Jun Ni, Zhenhong Dai · 2026 · Physical review. B./Physical review. B
78. High-order anharmonicity and transport decoupling synergistically enable high thermoelectric performance in LiXTe 2 ( X = Al , Ga , In )
    Anonymous, Yinchang Zhao, Jun Ni, Zhenhong Dai · 2026 · Physical Review Applied
79. Real-space IFC-kernel descriptors for domain-resolved quartic transfer in near-Γ acoustic curvature
    Andrea Giordano · 2026 · Next Materials
80. Multiscale calculations reveal the coordinated regulation of thermal conductivity of thermoelectric materials by high-order anharmonic and wave-like phonon transport
    Qian Guo, Yinchang Zhao, Pengfei Sui, Jun Ni, Zhenhong Dai · 2026 · Journal of Materials Chemistry A
81. Impact of force-constant renormalization on phonon transport in strongly anharmonic Sn 2 S 3
    Anonymous, Rongkun Chen, Weina Ren, Shiqian Hu · 2026 · Physical review. B./Physical review. B
82. Anisotropic thermal transport and thermoelectric properties of hexagonal LiSr X ( X = As, Sb, Bi)
    Zijiao Li, Yinchang Zhao, Pengfei Sui, Jun Ni, Zhenhong Dai · 2026 · Journal of Applied Physics
83. Interplay between anharmonic lattice dynamics and bipolar-transport-driven anomalous transport in Zintl phase K X Sb ( X = Ge , Sn , Pb )
    Wenzhe Xue, Yinchang Zhao, Xichang Wang, Jun Ni, Zhenhong Dai · 2026 · Physical Review Materials
84. Microscopic origin of the ultralow lattice thermal conductivity in vacancy-ordered halide double perovskites Cs 2 B X 6 ( B = Zr, Pd, Sn, Te, Hf, and Pt; X = Cl, Br, and I)
    Anonymous, Yateng Wang, Zhonghao Xia, Jiangang He · 2026 · Physical review. B./Physical review. B
85. Concentration-dependent suppression of thermal anisotropy in 4H-SiC by nitrogen doping
    E Zhou, Tongtong Wang, Lijuan Wang, Taiqiao Liu, Zeyuan Li, Wei Jie Yu, Xuhao Wan, Guangzhao Qin, Yuzheng Guo, Sheng Liu et al. · 2026 · Acta Materialia
86. Dynamic polarity-induced phonon scattering and rattler-like vibrations enable ultralow thermal conductivity and high thermoelectric performance in NaInTe 2
    Anonymous, Yinchang Zhao, Junping Wang, Jun Ni, Zhenhong Dai · 2026 · Physical Review Materials
87. Anomalous Mass‐Trend Lattice Thermal Conductivity and Exceptional Thermoelectric Performance in AMTe2 (A = Na, K, Rb, Cs; M = Sc, Y) Driven by Hierarchical Rattling
    Xuhao Song, Kang Li, Dan Liu, Jie Guan · 2026 · Advanced Functional Materials
88. Ultra-low lattice thermal conductivity in two-dimensional ZrTe 5 , HfTe 5 , and ZrHfTe 10
    Xuhao Song, Kang Li, Dan Liu, Jie Guan · 2026 · Physical Chemistry Chemical Physics