# Atsushi Togo#

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### Scientific code and data projects#

### Publications#

Visit google scholar (Atsushi Togo)

“On-the-fly training of polynomial machine learning potentials in computing lattice thermal conductivity” Atsushi Togo, Atsuto Seko, J. Chem. Phys.

**160**, 211001-1-11 (2024) [doi]“Symmetry classification of 2D materials: layer groups versus space groups Jingheng Fu, Mikael Kuisma, Ask Hjorth Larsen, Kohei Shinohara, Atsushi Togo, and Kristian S Thygesen, 2D Mater.

**11**, 035009-1-13 (2024) [doi] open access“Symmetry analysis with spin crystallographic groups: Disentangling effects free of spin-orbit coupling in emergent electromagnetism” Hikaru Watanabe, Kohei Shinohara, Takuya Nomoto, Atsushi Togo, and Ryotaro Arita, Phys. Rev. B

**109**, 09443-1-25 (2024) [doi]“Algorithm for spin symmetry operation search” Kohei Shinohara, Atsushi Togo, Hikaru Watanabe, Takuya Nomoto, Isao Tanaka, and Ryotaro Arita, Acta. Cryst. A

**80**, 94-1-10 (2024) [doi]“Algorithms for magnetic symmetry operation search and identification of magnetic space group from magnetic crystal structure” Kohei Shinohara, Atsushi Togo, and Isao Tanaka, Acta. Cryst. A

**79**, 390-1-9 (2023) [doi] open access“Implementation strategies in phonopy and phono3py” Atsushi Togo, Laurent Chaput, Terumasa Tadano, Isao Tanaka, J. Phys.: Condens. Matter

**35**, 353001-1-22 (2023) [doi] open access“spgrep: On-the-fly generator of space-group irreducible representations” Kohei Shinohara, Atsushi Togo, Isao Tanaka, J. Open Source Softw., Published 23 May, 1-3 (2023) [doi] open access

“First-principles Phonon Calculations with Phonopy and Phono3py” Atsushi Togo, J. Phys. Soc. Jpn.

**92**, 012001-1-21 (2023) [doi] open access“Zero-point renormalization of the band gap of semiconductors and insulators using the projector augmented wave method” Manuel Engel, Henrique Miranda, Laurent Chaput, Atsushi Togo, Carla Verdi, Martijn Marsman, and Georg Kresse, Phys. Rev. B

**106**, 094316-1-19 (2022) [doi]“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, Satoshi Tsutsui, Isao Tanaka, J. Phys.: Condens. Matter

**34**, 365401-1-15 (2022) [doi] open access“Structural dynamics of Schottky and Frenkel defects in ThO2: a density-functional theory study” Samuel Moxon, Jonathan Skelton, S Tse Joshua, Joseph Flitcroft, Atsushi Togo, David J Cooke, E Lora Da Silva, Robert M Harker, Mark T Storr, Stephen C Parker, Marco Molinari, J. Mater. Chem. A

**10**, 1861-1-15 (2022) [doi] open access“Phonon structure of titanium under shear deformation along {10-12} twinning mode” Atsushi Togo, Yuta Inoue, Isao Tanaka, Phys. Rev. B

**102**, 024106-1-7 (2020) [doi] open access“Finite-displacement computation of the electron-phonon interaction within the projector augmented-wave method” Laurent Chaput, Atsushi Togo, and Isao Tanaka, Phys. Rev. B

**100**, 174304-1-19 (2019) [doi]“Group-theoretical high-order rotational invariants for structural representations: Application to linearized machine learning interatomic potential” Atsuto Seko, Atsushi Togo, and Isao Tanaka, Phys. Rev. B

**99**, 214108-1-14 (2019) [doi]“Provenance, workflows, and crystallographic tools in materials science: AiiDA, spglib, and seekpath” Giovanni Pizzi, Atsushi Togo, and Boris Kozinsky, MRS Bull.

**43**, 696-1-7 (2018) [doi]“Lattice thermal conductivities of two SiO2 polymorphs by first-principles calculations and the phonon Boltzmann transport equation” Keiyu Mizokami, Atsushi Togo, and Isao Tanaka, Phys. Rev. B

**97**, 224306-1-10 (2018) [doi] open access“Descriptors for Machine Learning of Materials Data” Atsuto Seko, Atsushi Togo, and Isao Tanaka, Nanoinformatics 3-23 (2018) [doi] open access

“DynaPhoPy: A code for extracting phonon quasiparticles from molecular dynamics simulations” Abel Carreras, Atsushi Togo, and Isao Tanaka, Comput. Phys. Commun.

**221**, 221-1-14 (2017) [doi]“Mode decomposition based on crystallographic symmetry in the band-unfolding method” Yuji Ikeda, Abel Carreras, Atsuto Seko, Atsushi Togo, and Isao Tanaka, Phys. Rev. B

**95**, 024305-1-5 (2017) [doi]“Suppression of lattice thermal conductivity by mass-conserving cation mutation in multi-component semiconductors” Taizo Shibuya, Jonathan M. Skelton, Adam J. Jackson, Kenji Yasuoka, Atsushi Togo, Isao Tanaka, and Aron Walsh, APL Mater.

**4**, 104809-1-7 (2016). [doi] open access“Low phonon conductivity of layered BiCuOS, BiCuOSe, and BiCuOTe from first principles” Hyo Seok Ji, Atsushi Togo, Massoud Kaviany, Isao Tanaka, and Ji Hoon Shim, Phys. Rev. B,

**94**, 115203-1-7 (2016). [doi]“Anharmonicity in the High-Temperature Cmcm Phase of SnSe: Soft Modes and Three-Phonon Interactions” Jonathan M. Skelton, Lee A. Burton, Stephen C. Parker, Aron Walsh, Chang-Eun Kim, Aloysius Soon, John Buckeridge, Alexey A. Sokol, C. Richard A. Catlow, Atsushi Togo, and Isao Tanaka, Phys. Rev. Lett.,

**117**, 075502-1-6 (2016). [doi] open access“Prediction of Low-Thermal-Conductivity Compounds with First-Principles Anharmonic Lattice Dynamics Calculations and Bayesian Optimization” Atsuto Seko, Atsushi Togo, Hiroyuki Hayashi, Koji Tsuda, Laurent Chaput, and Isao Tanaka, Phys. Rev. Lett.,

**115**, 205901-1-5 (2015). [doi]“First principles phonon calculations in materials science” Atsushi Togo and Isao Tanaka, Scr. Mater.,

**108**, 1-1-5 (2015). [doi] open access“Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of II-VI semiconductors” Jonathan M. Skelton, Davide Tiana, Stephen C. Parker, Atsushi Togo, Isao Tanaka, and Aron Walsh, J. Chem. Phys.,

**143**, 064710-1-14 (2015). [doi] open access“Distributions of phonon lifetimes in Brillouin zones” Atsushi Togo, Laurent Chaput, and Isao Tanaka, Phys. Rev. B,

**91**, 094306-1-31 (2015). [doi]“First principles study of thermal conductivity cross-over in nanostructured zinc-chalcogenides” Ankita Katre, Atsushi Togo, Isao Tanaka, and Georg K. H. Madsen, J. Appl. Phys.,

**117**, 045102-1-6 (2015). [doi]“Phonon softening in paramagnetic body-centered cubic iron and relationship with phase transition” Yuji Ikeda, Atsuto Seko, Atsushi Togo, and Isao Tanaka, Phys. Rev. B,

**90**, 134106-1-7 (2014). [doi]“Ab initio ORTEP drawings: a case study of N-based molecular crystals with different chemical nature” Volker L. Deringer, Ralf P. Stoffel, Atsushi Togo, Bernhard Eck, Martin Mevencd, and Richard Dronskowski, Cryst. Eng. Comm.,

**16**, 10907-1-9 (2014). [doi]“Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles” Jonathan M. Skelton, Stephen C. Parker, Atsushi Togo, Isao Tanaka, and Aron Walsh, Phys. Rev. B,

**89**, 205203-1-10 (2014). [doi]“Inversion Symmetry Breaking by Oxygen Octahedral Rotations in the Ruddlesden-Popper NaRTiO4 Family” Hirofumi Akamatsu, Koji Fujita, Toshihiro Kuge, Arnab Sen Gupta, Atsushi Togo, Shiming Lei, Fei Xue, Greg Stone, James M. Rondinelli, Long-Qing Chen, Isao Tanaka, Venkatraman Gopalan, and Katsuhisa Tanaka, Phys. Rev. Lett.,

**112**, 187602-1-5 (2014). [doi]“High-pressure torsion of titanium at cryogenic and room temperatures: Grain size effect on allotropic phase transformations” Kaveh Edalati, Takeshi Daio, Makoto Arita, Seungwon Lee, Zenji Horita, Atsushi Togo, and Isao Tanaka, Acta Materialia,

**68**, 207–1-7 (2014). [doi]“Evolution of crystal structures in metallic elements” Atsushi Togo and Isao Tanaka, Phys. Rev. B,

**87**, 184104-1-6 (2013). [doi]“Neutron diffraction measurements and first-principles study of thermal motion of atoms in select Mn+1AXn and binary MX transition-metal carbide phases” Nina J. Lane, Sven C. Vogel, Gilles Hug, Atsushi Togo, Laurent Chaput, Lars Hultman, and Michel W. Barsoum, Phys. Rev. B,

**86**, 214301-1-9 (2012). [doi]“First-order Raman scattering of the MAX phases: Ti2AlN, Ti2AlC0.5N0.5, Ti2AlC, (Ti0.5V0.5)2AlC, V2AlC, Ti3AlC2, and Ti3GeC2” Volker Presser, Michael Naguib, Laurent Chaput, Atsushi Togo, Gilles Hug, and Michel W. Barsoum, J. Raman Spectrosc.,

**43**, 168-1-5 (2012). [doi]“Phonon-phonon interactions in transition metals” Laurent Chaput, Atsushi Togo, Isao Tanaka, and Gilles Hug, Phys. Rev. B,

**84**, 094302-1-6 (2011). [doi]“Electronic structures of dynamically stable As2O3, Sb2O3, and Bi2O3 crystal polymorphs” Akifumi Matsumoto, Yukinori Koyama, Atsushi Togo, Minseok Choi, and Isao Tanaka, Phys. Rev. B,

**83**, 214110-1-10 (2011). [doi]“Point defects in ZnO: an approach from first principles” Fumiyasu Oba, Minseok Choi, Atsushi Togo, and Isao Tanaka, Sci. Tech. Adv. Mater.,

**12**, 034302-1-14 (2011). [doi]“First-principles phonon calculations of thermal expansion in Ti3SiC2, Ti3AlC2, and Ti3GeC2” Atsushi Togo, Laurent Chaput, Isao Tanaka, Gilles Hug, Phys. Rev. B,

**81**, 174301-1-6 (2010). [doi]“Doping of hexagonal boron nitride via intercalation: A theoretical prediction” Fumiyasu Oba, Atsushi Togo, Isao Tanaka, Kenji Watanabe, and Takashi Taniguchi, Phys. Rev. B,

**81**, 075125-1-6 (2010). [doi]“Anisotropic phonon density of states in FePt nanoparticles with L10 structure” Yoshinori Tamada, Ryo Masuda, Atsushi Togo, Shinpei Yamamoto, Yoshitaka Yoda, Isao Tanaka, Makoto Seto, Saburo Nasu, and Teruo Ono, Phys. Rev. B

**81**, 132302-1-4 (2010). [doi]“Native defects in oxide semiconductors: a density functional approach” Fumiyasu Oba, Minseok Choi, Atsushi Togo, Atsuto Seko, and Isao Tanaka, J. Phys.: Condens. Matter,

**22**, 384211-1-10 (2010). [doi]“Phase relationships and structures of inorganic crystals by a combination of the cluster expansion method and first principles calculations” Isao Tanaka, Atsuto Seko, Atsushi Togo, Yukinori Koyama, and Fumiyasu Oba, J. Phys.: Condens. Matter,

**22**, 384207-1-8 (2010). [doi]“Thermodynamics and structures of oxide crystals by a systematic set of first principles calculations” Isao Tanaka, Atsushi Togo, Atsuto Seko, Fumiyasu Oba, Yukinori Koyama, and Akihide Kuwabara, J. Mater. Chem.,

**20**, 10335-1-10 (2010). [doi]“First-principles calculations of the ferroelastic transition between rutile-type and CaCl2-type SiO2 at high pressures” Atsushi Togo, Fumiyasu Oba, and Isao Tanaka, Phys. Rev. B,

**78**, 134106-1-9 (2008). [doi]“Defect energetics in ZnO: A hybrid Hartree-Fock density functional study” Fumiyasu Oba, Atsushi Togo, Isao Tanaka, Joachim Paier, and Georg Kresse, Phys. Rev. B,

**77**, 245202-1-6 (2008). [doi]“Transition pathway of CO2 crystals under high pressures” Atsushi Togo, Fumiyasu Oba, and Isao Tanaka, Phys. Rev. B,

**77**, 184101-1-5 (2008). [doi]“Structure and stability of homologous series of tin oxides” Atsuto Seko, Atsushi Togo, Fumiyasu. Oba, and Isao. Tanaka, Phys. Rev. Lett.,

**100**, 045702-1-4 (2008). [doi]“First-principles calculations of native defects in tin monoxide” Atsushi Togo, Fumiyasu. Oba, Isao. Tanaka, and Kazuyoshi Tatsumi, Phys. Rev. B.,

**74**, 195128-1-8 (2006). [doi]

### Contact#

For questions of phonopy and phono3py, please send e-mails to phonopy-users@lists.sourceforge.net. For those of spglib, spglib-users@lists.sourceforge.net. For more technical issues on the code developments, their github issues or pull requests. Otherwise:

e-mail: togo.atsushi.f40@kyoto-u.jp

github: atztogo