First-principles lattice dynamics method for strongly anharmonic crystals
T Tadano, S Tsuneyuki - Journal of the Physical Society of Japan, 2018 - journals.jps.jp
We review our recent development of a first-principles lattice dynamics method that can treat
anharmonic effects nonperturbatively. The method is based on the self-consistent phonon …
anharmonic effects nonperturbatively. The method is based on the self-consistent phonon …
ShengBTE: A solver of the Boltzmann transport equation for phonons
ShengBTE is a software package for computing the lattice thermal conductivity of crystalline
bulk materials and nanowires with diffusive boundary conditions. It is based on a full iterative …
bulk materials and nanowires with diffusive boundary conditions. It is based on a full iterative …
Anharmonic force constants extracted from first-principles molecular dynamics: applications to heat transfer simulations
A systematic method to calculate anharmonic force constants of crystals is presented. The
method employs the direct-method approach, where anharmonic force constants are …
method employs the direct-method approach, where anharmonic force constants are …
Ultralow lattice thermal conductivity of the fully filled skutterudite due to the flat avoided-crossing filler modes
We study the lattice thermal conductivity (κ) of fully filled skutterudites YbFe 4 Sb 12 and
BaFe 4 Sb 12 from first principles. The calculated κ of YbFe 4 Sb 12 is ten times lower than …
BaFe 4 Sb 12 from first principles. The calculated κ of YbFe 4 Sb 12 is ten times lower than …
Thermal conductivity and phonon linewidths of monolayer MoS2 from first principles
Using ab initio calculations, we have investigated the phonon linewidths and the thermal
conductivity (κ) of monolayer MoS 2. κ for a typical sample size of 1 μm is 83 W/m K at room …
conductivity (κ) of monolayer MoS 2. κ for a typical sample size of 1 μm is 83 W/m K at room …
Thermal conductivity of fully filled skutterudites: Role of the filler
Using ab initio calculations we have investigated the lattice thermal conductivity (κ) of CoSb
3 and BaCo 4 Sb 12. The calculated room temperature κ of these compounds are 11.5 and …
3 and BaCo 4 Sb 12. The calculated room temperature κ of these compounds are 11.5 and …
Pressure-induced remarkable four-phonon interaction and enhanced thermoelectric conversion efficiency in CuInTe2
Hydrostatic pressure (P) has been regarded as an effective approach to improve the
performance of thermoelectric materials. Although a positive correlation between its …
performance of thermoelectric materials. Although a positive correlation between its …
Effect of mass disorder on the lattice thermal conductivity of MgO periclase under pressure
Thermal conductivity of mantle materials controlling the heat balance and thermal evolution
of the Earth remains poorly constrained as the available experimental and theoretical …
of the Earth remains poorly constrained as the available experimental and theoretical …
First-principles computation of mantle materials in crystalline and amorphous phases
BB Karki - Physics of the Earth and Planetary Interiors, 2015 - Elsevier
First-principles methods based on density functional theory are used extensively in the
investigation of the behavior and properties of mantle materials over broad ranges of …
investigation of the behavior and properties of mantle materials over broad ranges of …