Article-Journal

Thermal conductivity of type-I, type-II, and type-VIII pristine silicon clathrates: A first-principles study
By applying first-principles Peierls-Boltzmann transport calculations, the lattice thermal conductivities of type-I, type-II, and …
Cite Journal link
第一原理からの非調和フォノンと格子熱伝導
Cite Journal link
Empirical interatomic potentials optimized for phonon properties
Molecular dynamics simulations have been extensively used to study phonons and gain insight, but direct comparisons to experimental …
Cite Journal link
Effect of Van Hove singularities on high-Tc superconductivity in H3S
One of the interesting open questions for the high-transition-temperature (Tc) superconductivity in sulfur hydrides is why …
Cite Journal link arXiv
Self-consistent phonon calculations of lattice dynamical properties in cubic SrTiO$_3$ with first-principles anharmonic force constants
We present an ab initio framework to calculate anharmonic phonon frequency and phonon lifetime that is applicable to severely …
Cite Journal link arXiv
Impact of rattlers on thermal conductivity of a thermoelectric clathrate: a first-principles study
We investigate the role of rattling guest atoms on the lattice thermal conductivity of a type-I clathrate Ba_8Ga_16Ge_30 by …
Cite Journal link arXiv
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, …
Cite Journal link