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Low-temperature thermal expansion of the and phases of titanium
Norimasa Nishiyama, Atsushi Togo, Yoshitaka Matsushita
We investigated the low-temperature thermal expansion of the phase and the phase, a high-pressure polymorph of titanium, by X-ray diffraction measurements from approximatel…
Algorithm for spin symmetry operation search
Kohei Shinohara, Atsushi Togo, Hikaru Watanabe +3
A spin space group provides a suitable way to fully exploit the symmetry of a spin arrangement with a negligible spin-orbit coupling. There has been a growing interest in applying…
Symmetry analysis with spin crystallographic groups: Disentangling effects free of spin-orbit coupling in emergent electromagnetism
Hikaru Watanabe, Kohei Shinohara, Takuya Nomoto +2
Recent studies identified spin-order-driven phenomena such as spin-charge interconversion without relying on the relativistic spin-orbit interaction. Those physical properties can…
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…
Algorithms for magnetic symmetry operation search and identification of magnetic space group from magnetic crystal structure
Kohei Shinohara, Atsushi Togo, Isao Tanaka
A crystal symmetry search is crucial for computational crystallography and materials science. Although algorithms and implementations for the crystal symmetry search have been deve…
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…
LO-mode phonon of KCl and NaCl at 300 K by inelastic X ray scattering measurements and first principles calculations
Atsushi Togo, Hiroyuki Hayashi, Terumasa Tadano +2
Longitudinal-optical (LO) mode phonon branches of KCl and NaCl were measured using inelastic X-ray scattering (IXS) at 300 K and calculated by the first-principles phonon calculati…
Phonon structure of titanium under shear deformation along twinning mode
Atsushi Togo, Yuta Inoue, Isao Tanaka
We investigated phonon behavior of hexagonal close packed titanium under homogeneous shear deformation corresponding to the twinning mode using first-principles ca…
: a software library for crystal symmetry search
Atsushi Togo, Kohei Shinohara, Isao Tanaka
A computer algorithm to search symmetries of crystal structures as implemented in the \texttt{spglib} code is described. An iterative algorithm is employed to robustly identify spa…
Lattice thermal conductivities of two SiO polymorphs by first-principles calculation and phonon Boltzmann transport equation
Keiyu Mizokami, Atsushi Togo, Isao Tanaka
Lattice thermal conductivities of two SiO polymorphs, i.e., -quartz (low) and -cristobalite (low), were studied using first-principles anharmonic phonon calculation and l…
Descriptors for Machine Learning of Materials Data
Atsuto Seko, Atsushi Togo, Isao Tanaka
Descriptors, which are representations of compounds, play an essential role in machine learning of materials data. Although many representations of elements and structures of compo…
DynaPhoPy: A code for extracting phonon quasiparticles from molecular dynamics simulations
Abel Carreras, Atsushi Togo, Isao Tanaka
We have developed a computational code, DynaPhoPy, that allow us to extract the microscopic anharmonic phonon properties from molecular dynamics (MD) simulations using the normal-m…
First-principles calculation of the lattice thermal conductivities of α-, β-, and γ-SiN
Kazuyoshi Tatsumi, Atsushi Togo, Isao Tanaka
Lattice thermal conductivities (LTCs) of α-, β-, and γ-SiN single crystals are investigated from ab initio anharmonic lattice dynamics, within the single-mode relaxation-ti…
Mode-decomposition based on crystallographic symmetry in the band-unfolding method
Yuji Ikeda, Abel Carreras, Atsuto Seko +2
The band-unfolding method is widely used to calculate the effective band structures of a disordered system from its supercell model. The unfolded band structures show the crystallo…
Suppression of lattice thermal conductivity by mass-conserving cation mutation in multi-component semiconductors
Taizo Shibuya, Jonathan M. Skelton, Adam J. Jackson +4
In semiconductors almost all heat is conducted by phonons (lattice vibrations), which is limited by their quasi-particle lifetimes. Phonon-phonon interactions represent scattering…
Anharmonicity in the high-temperature Cmcm phase of SnSe: soft modes and three-phonon interactions
Jonathan M. Skelton, Lee A. Burton, Stephen C. Parker +8
The layered semiconductor SnSe is one of the highest-performing thermoelectric materials known. We demonstrate, through a first-principles lattice-dynamics study, that the high-tem…
First principles phonon calculations in materials science
Atsushi Togo, Isao Tanaka
Phonon plays essential roles in dynamical behaviors and thermal properties, which are central topics in fundamental issues of materials science. The importance of first principles…
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…
Choice of basis vectors for conventional unit cells revisited
Yoyo Hinuma, Atsushi Togo, Hiroyuki Hayashi +1
Band diagrams often pass through special -vector points with "irrational" fractional coordinates such as some Brillouin zone vertices and centers of edges. Use of "stan…
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…
Phonon softening in paramagnetic bcc Fe and relationship with pressure-induced phase transition
Yuji Ikeda, Atsuto Seko, Atsushi Togo +1
Structural stability of paramagnetic (PM) body-centered cubic (bcc) Fe under pressure is investigated based on first-principles phonon calculations. Spin configurations of the PM p…
Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles
Jonathan Michael Skelton, Stephen C. Parker, Atsushi Togo +2
The lead chalcogenides represent an important family of functional materials, in particular due to the benchmark high-temperature thermoelectric performance of PbTe. A number of re…
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…
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…