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Strong quartic anharmonicity, ultralow thermal conductivity, high band degeneracy and good thermoelectric performance in Na2TlSb

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Ultralow Lattice Thermal Conductivity and Thermoelectric Properties of Monolayer Tl 2 O

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Ultralow lattice thermal conductivity in monolayer C 3 N as compared to graphene

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Phonon coupling and transport in individual polyethylene chains: a comparison study with the bulk crystal

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Phonon transport in perovskite SrTiO3from first principles

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A first-principles study on the phonon transport in layered BiCuOSe

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Thermal transport properties of antimonene: an ab initio study

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Phonon thermal conductance across GaN-AlN interfaces from first principles

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Exploring diamondlike lattice thermal conductivity crystals via feature-based transfer learning

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Softening of the optical phonon by reduced interatomic bonding strength without depolarization

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Calculating lattice thermal conductivity: a synopsis

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Materials Informatics for Heat Transfer: Recent Progresses and Perspectives

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Efficient construction of linear models in materials modeling and applications to force constant expansions

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Negative correlation between in-plane bonding strength and cross-plane thermal conductivity in a model layered material

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Antisite Pairs Suppress the Thermal Conductivity of BAs

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Magnetic, magnetocaloric and thermoelectric investigations of perovskite LaFeO3 compound: First principles and Monte Carlo calculations

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Role of high-order anharmonicity and off-diagonal terms in thermal conductivity: A case study of multiphase CsPbBr 3

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Lattice dynamics and thermal conductivity of skutterudites CoSb3 and IrSb3 from first principles: Why IrSb3 is a better thermal conductor than CoSb3

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Bulk and monolayer bismuth oxyiodide (BiOI): Excellent high temperature p -type thermoelectric materials

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Giant effect of spin–lattice coupling on the thermal transport in two-dimensional ferromagnetic CrI 3

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Theoretical prediction of mechanics, transport, and thermoelectric properties of full Heusler compounds Na 2 KSb and X 2 CsSb ( X = K , Rb )

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On the diversity in the thermal transport properties of graphene: A first-principles-benchmark study testing different exchange-correlation functionals

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A new methodology for the extraction of anharmonic force constants from first principles density functional calculationsPreprint

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An efficient approach for extracting anharmonic force constants from atomistic simulations

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First-principles calculation of anharmonic force constants

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The experimental design for computing the harmonic and anharmonic force constant matrices of polyatomic molecules

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The Hiphive Package for the Extraction of High‐Order Force Constants by Machine Learning

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