Method to extract anharmonic force constants from first principles calculations

Cited by (388)

Items 101–200 of 388

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2. First-Principles Approach to Nonlinear Lattice Dynamics: Anomalous Spectra in PbTe
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3. Thermal conductivity of InN with point defects from first principles
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4. NONEQUILIRIUM MOLECULAR DYNAMICS METHODS FOR LATTICE HEAT CONDUCTION CALCULATIONS
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6. Thermoelectric performance in the binary semiconductor compound A2Se2(A = K, Rb) with host-guest structure
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7. a-TDEP: Temperature Dependent Effective Potential for Abinit – Lattice dynamic properties including anharmonicity
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8. Promising high-temperature thermoelectric response of bismuth oxybromide
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9. Hydrodynamically enhanced thermal transport due to strong interlayer interactions: A case study of strained bilayer graphene
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10. Ab Initio Thermal Transport
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11. Importance of local force fields on lattice thermal conductivity reduction in PbTe 1−x Se x alloys
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12. First-principles phonon thermal transport in graphene: Effects of exchange-correlation and type of pseudopotential
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13. Anharmonic interatomic force constants and thermal conductivity from Grüneisen parameters: An application to graphene
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14. Revisiting PbTe to identify how thermal conductivity is really limited
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15. Heat conduction in nanostructured materials
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16. Ab initio calculations of the B1-B2 phase transition in MgO
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17. Scaling laws of cumulative thermal conductivity for short and long phonon mean free paths
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18. Thermal conductivity modeling of hybrid organic-inorganic crystals and superlattices
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19. Strong anharmonic phonon scattering and superior thermoelectric properties of Li2NaBi
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20. Evolution of the free energy of the GaN(0001) surface based on first-principles phonon calculations
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21. Efficient Calculation of the Lattice Thermal Conductivity by Atomistic Simulations with Ab Initio Accuracy
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22. Effects of high-order anharmonicity on anomalous lattice dynamics and thermal transport in fully filled skutterudite YbFe4Sb12
    Jiongzhi Zheng, Dongliang Shi, Sijing Liu, Yuewang Yang, Chongjia Lin, Zheng Chang, Ruiqiang Guo, Baoling Huang · 2022 · Physical Review Materials
23. Effects of biaxial tensile strain on the first-principles-driven thermal conductivity of buckled arsenene and phosphorene
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24. Prediction of the Curie temperature considering the dependence of the phonon free energy on magnetic states
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25. Crystal symmetry based selection rules for anharmonic phonon-phonon scattering from a group theory formalism
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26. First-principles study of the lattice thermal conductivity of the nitride perovskite LaWN3
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27. Tuning thermal conductance across sintered silicon interface by local nanostructures
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28. Electron dominated thermoelectric response in MNiSn (M: Ti, Zr, Hf) half-Heusler alloys
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29. Wave packet simulations of phonon boundary scattering at graphene edges
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30. Reproducibility of vibrational free energy by different methods
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31. Ab initio determination of anharmonic phonon peaks
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32. Phonon thermal transport in β−NX(X=P,As,Sb) monolayers: A first-principles study of the interplay between harmonic and anharmonic phonon properties
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33. Effect of Halogen Ions on the Low Thermal Conductivity of Cesium Halide Perovskite
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34. High Thermoelectric Performance of Sb2Si2Te6 Monolayers
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35. Microscopic mechanisms of glasslike lattice thermal conductivity in tetragonal α−CsCu5Se3
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36. Calculated transport properties of CdO: Thermal conductivity and thermoelectric power factor
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37. Phonon Lifetime Observation in Epitaxial ScN Film with Inelastic X-Ray Scattering Spectroscopy
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38. Ab initio Green-Kubo simulations of heat transport in solids: Method and implementation
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39. Research Update: Phonon engineering of nanocrystalline silicon thermoelectrics
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40. Low lattice thermal conductivity of two-dimensional monolayers of BxN (x = 2, 3, and 5) induced by complex bonding networks: A comparative study with h-BN
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41. Lattice Thermal Conductivity of MgSiO3 Perovskite from First Principles
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42. First-principles study of thermal transport in FeSb2
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43. Interlayer Coupling Induced Phonon-Glass–Electron-Crystal Behavior in van der Waals Heterostructure PtSe2/γ-GeSe
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44. High thermoelectric performance in XAgSe 2 (X = Sc, Y) from strong quartic anharmonicity and multi-valley band structure
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45. Observation of Extraordinary Vibration Scatterings Induced by Strong Anharmonicity in Lead‐Free Halide Double Perovskites
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46. Phonon dispersion and thermal conductivity of nanocrystal superlattices using three-dimensional atomistic models
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47. Nanostructured Thermoelectric Materials
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48. Group theoretical approach to computing phonons and their interactions
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49. First principles study on the lattice thermal conductivity of α-phase Ga2O3
    Gang Yang, Pédro Rojo Romeo, Aleksandra A. Apostoluk, Bertrand Vilquin · 2022 · Journal of Vacuum Science & Technology A Vacuum Surfaces and Films
50. Mechanical and thermal transport properties of monolayer PbI2 via first-principles investigations
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51. Origin of anomalous anharmonic lattice dynamics of lead telluride
    Takuma Shiga, Takuru Murakami, Takuma Hori, Olivier A. Delaire, Junichiro Shiomi · 2014 · Applied Physics Express
52. Microscopic mechanism of low lattice thermal conductivity in natural superlattice materials BaXYF ( X = Cu, Ag; Y = Se, Te) including fully quartic anharmonicity
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53. Machine-learning-assisted discovery of 212-Zintl-phase compounds with ultra-low lattice thermal conductivity
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54. Thermal conductivity of bulk nanostructured lead telluride
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55. Thermoelectric Properties of the XCoSb (X: Ti,Zr,Hf) Half‐Heusler alloys
    Appala Naidu Gandi, Udo Schwingenschlögl · 2017 · physica status solidi (b)
56. Phonon transmission across Mg2Si/Mg2Si1−xSnx interfaces: A first-principles-based atomistic Green's function study
    Xiaokun Gu, Xiaobo Li, Ronggui Yang · 2015 · Physical Review B
57. Ultra-low lattice thermal conductivity and anisotropic thermoelectric transport properties in Zintl compound β-K 2 Te 2
    Tongcai Yue, Baolong Xu, Yinchang Zhao, Sheng Meng, Zhenhong Dai · 2022 · Physical Chemistry Chemical Physics
58. Thermal Conductivity of Carbon Nanotubes and Assemblies
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59. Thermal conductivity of hexagonal Si, Ge, and Si1-xGex alloys from first-principles
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60. Searching for low thermal conductivity materials for thermal barrier coatings: A theoretical approach
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61. Anharmonic phonon renormalization and thermoelectric properties of CsPbX 3 (X = Cl, Br, and I): first-principles calculations
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62. Ultralow Glassy Thermal Conductivity and Controllable, Promising Thermoelectric Properties in Crystalline o-CsCu5S3
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63. Effect of the accuracy of interatomic force constants on the prediction of lattice thermal conductivity
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64. Cubic halide perovskites as potential low thermal conductivity materials: A combined approach of machine learning and first-principles calculations
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65. First-principles study of the layered thermoelectric material TiNBr
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66. Low lattice thermal conductivity and high figure of merit in n‐type doped full‐Heusler compounds X 2 YAu (X = Sr, Ba; Y = as, Sb)
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67. Ab initio study of lattice dynamics of group IV semiconductors using pseudohybrid functionals for extended Hubbard interactions
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68. Anomalous and non-monotonic strain dependent thermal conductivity of typical negative thermal expansion material ScF3
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69. End-to-end material thermal conductivity prediction through machine learning
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70. First-principles study of thermoelectric properties of Mg 2 Si–Mg 2 Pb semiconductor materials
    Tao Fan, Congwei Xie, Shiyao Wang, Артем Ромаевич Оганов, Laifei Cheng · 2018 · RSC Advances
71. Hydrodynamic thermal transport in silicon at temperatures ranging from 100 to 300 K
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72. Slave mode expansion for obtaining ab initio interatomic potentials
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73. Elastic, electronic and thermoelectric properties of Sr3MN (M = Sb, Bi) under pressure
    Md.A. Hossain, Enamul Haque, M. Anwar Hossain · 2018 · Journal of Alloys and Compounds
74. Interlayer thermal transport and glasslike behavior in crystalline CsCu 4 Se 3
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75. Effects of functional group mass variance on vibrational properties and thermal transport in graphene
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76. Enhanced thermoelectric performance in Ca-substituted Sr3SnO
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77. GPU_PBTE: an efficient solver for three and four phonon scattering rates on graphics processing units
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78. First-principles investigation of physical, mechanical, thermodynamics and transport properties of tetragonal double perovskite Sr2MnSbO6: A DFT+U+SOC study
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80. Phonon Hall effect with first-principles calculations
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81. Low lattice thermal conductivity of hydride‐based cubic antiperovskites A3HB (a = Li, Na; B = S, se, Te) with higher‐order anharmonicity correction
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82. Anharmonic, dimensionality and size effects in phonon transport
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83. First principle study of optoelectronic and thermoelectric properties of (Cs/Rb) AuI3 for clean energy
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84. Strong anharmonicity and high thermoelectric performance of cubic thallium-based fluoride perovskites TlXF 3 (X = Hg, Sn, Pb)
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85. Ultralow lattice thermal conductivity of Li 2 AgSb due to strong quartic anharmonicity
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86. Thermal conductivity of type-I, type-II, and type-VIII pristine silicon clathrates: A first-principles study
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87. Dual adaptive sampling and machine learning interatomic potentials for modeling materials with chemical bond hierarchy
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88. Full-landscape selection rules of electrons and phonons and temperature-induced effects in 2D silicon and germanium allotropes
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89. Hierarchical characterization of thermoelectric performance in copper-based chalcogenide CsCu3S2: Unveiling the role of anharmonic lattice dynamics
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90. Current perspective towards a general framework to describe and harness friction at the nanoscale
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91. Pressure induced excellent thermoelectric behavior in skutterudites CoSb 3 and IrSb 3
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92. The mechanical and thermal properties of (Th,U)Si compounds: A systematic density functional theory research
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93. Electrically-driven robust tuning of lattice thermal conductivity
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94. Detailed calculation of the thermoelectric figure of merit in an n -doped SiGe alloy
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95. Sound velocities and thermodynamical properties of hcp iron at high pressure and temperature
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96. Evolutionary Search for Novel Thorium Borides toward Advanced Nuclear Fuels
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97. Single-channel or multichannel thermal transport: Effect of higher-order anharmonic corrections on the predicted phonon thermal transport properties of semiconductors
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98. Quartic anharmonicity and ultra‐low lattice thermal conductivity of alkali antimonide compounds M 3 Sb ( M = K, Rb and Cs)
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99. Thermoelectric performance of ZrNX (X = Cl, Br and I) monolayers
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100. Thermoelectric transport properties of orthorhombic RbBaX (X = Sb, Bi) with strong anharmonicity
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