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Implementation strategies in phonopy and phono3py
Atsushi Togo, Laurent Chaput, Terumasa Tadano +1
Scientific simulation codes are public property sustained by the community. Modern technology allows anyone to join scientific software projects, from anywhere, remotely via the in…
Zero-point Renormalization of the Band Gap of Semiconductors and Insulators Using the PAW Method
Manuel Engel, Henrique Miranda, Laurent Chaput +4
We evaluate the zero-point renormalization (ZPR) due to electron-phonon interactions of 28 solids using the projector-augmented-wave (PAW) method. The calculations cover diamond, m…
Transferability of neural network potentials for varying stoichiometry: phonons and thermal conductivity of MnGe compounds
Claudia Mangold, Shunda Chen, Giuseppe Barbalinardo +7
Germanium manganese compounds exhibit a variety of stable and metastable phases with different stoichiometry. These materials entail interesting electronic, magnetic and thermal pr…
Discovery of low thermal conductivity compounds with first-principles anharmonic lattice dynamics calculations and Bayesian optimization
Atsuto Seko, Atsushi Togo, Hiroyuki Hayashi +3
Compounds of low lattice thermal conductivity (LTC) are essential for seeking thermoelectric materials with high conversion efficiency. Some strategies have been used to decrease L…
Distribution of phonon lifetime in Brillouin zone
Atsushi Togo, Laurent Chaput, Isao Tanaka
Lattice thermal conductivities of zincblende- and wurtzite-type compounds with 33 combinations of elements are calculated with the single-mode relaxation-time approximation and lin…
A direct solution to the phonon Boltzmann equation
Laurent Chaput
The frequency dependent phonon Boltzmann equation is transformed to an integral equation over the irreducible part of the Brillouin zone. Simultaneous diagonalization of the collis…
Neutron Diffraction Measurements and First Principles Study of Thermal Motion of Atoms in Select M_{n+1}AX_n and Binary MX Transition Metal Carbide Phases
Nina J. Lane, Sven C. Vogel, Gilles Hug +4
Herein, we compare the thermal vibrations of atoms in select ternary carbides with the formula Mn+1AXn ("MAX phases," M = Ti, Cr; A = Al, Si, Ge; X = C, N) as determined from first…
Giant thermoelectric effect in Al2O3 magnetic tunnel junctions
Weiwei Lin, Michel Hehn, Laurent Chaput +4
Thermoelectric effects in magnetic nanostructures and the so-called spin caloritronics are attracting much interest. Indeed it provides a new way to control and manipulate spin cur…
Phonon-phonon interactions in transition metals
Laurent Chaput, Atsushi Togo, Isao Tanaka +1
In this paper the phonon self energy produced by anharmonicity is calculated using second order many body perturbation theory for all bcc, fcc and hcp transition metals. The symmet…