Review
Last Update:2024/10/04
Calculation of thermal conductivity of Si using ALAMODE and Quantum ESPRESSO
1. Introduction This review explains the band diagram, density of states and thermal conductivity of Si phonon…Read More
ALAMODE
A program package for constructing interatomic force fields which explicitly consider lattice anharmonicity. In combination with a molecular dynamics simulator LAMMPS and an external first-principles package such as VASP and Quantum ESPRESSO, ALAMODE extracts harmonic/anharmonic force constants of solids and calculates phonon dispersion, phonon DOS, Gruneisen parameter, phonon-phonon scattering probability, lattice thermal-conductivity, anharmonic phonons at finite temperature, phonon free energy and so on.