First-principles calculations of the ferroelastic transition between rutile-type and CaCl 2-type SiO 2 at high pressures A Togo, F Oba, I Tanaka Physical Review B 78 (13), 134106, 2008 | 3495 | 2008 |

First principles phonon calculations in materials science A Togo, I Tanaka Scripta Materialia 108, 1-5, 2015 | 3057 | 2015 |

Defect energetics in ZnO: A hybrid Hartree-Fock density functional study F Oba, A Togo, I Tanaka, J Paier, G Kresse Physical Review B 77 (24), 245202, 2008 | 1320 | 2008 |

Distributions of phonon lifetimes in Brillouin zones A Togo, L Chaput, I Tanaka Physical Review B 91 (9), 094306, 2015 | 534 | 2015 |

First-principles phonon calculations of thermal expansion in Ti 3 SiC 2, Ti 3 AlC 2, and Ti 3 GeC 2 A Togo, L Chaput, I Tanaka, G Hug Physical Review B 81 (17), 174301, 2010 | 308 | 2010 |

Point defects in ZnO: an approach from first principles F Oba, M Choi, A Togo, I Tanaka Science and Technology of Advanced Materials 12 (3), 034302, 2011 | 303 | 2011 |

Prediction of low-thermal-conductivity compounds with first-principles anharmonic lattice-dynamics calculations and Bayesian optimization A Seko, A Togo, H Hayashi, K Tsuda, L Chaput, I Tanaka Physical review letters 115 (20), 205901, 2015 | 257 | 2015 |

First-principles calculations of native defects in tin monoxide A Togo, F Oba, I Tanaka, K Tatsumi Physical Review B 74 (19), 195128, 2006 | 251 | 2006 |

Phonon-phonon interactions in transition metals L Chaput, A Togo, I Tanaka, G Hug Physical Review B 84 (9), 094302, 2011 | 214 | 2011 |

Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles JM Skelton, SC Parker, A Togo, I Tanaka, A Walsh Physical Review B 89 (20), 205203, 2014 | 184 | 2014 |

Structure and stability of a homologous series of tin oxides A Seko, A Togo, F Oba, I Tanaka Physical review letters 100 (4), 045702, 2008 | 127 | 2008 |

Anharmonicity in the High-Temperature Phase of SnSe: Soft Modes and Three-Phonon Interactions JM Skelton, LA Burton, SC Parker, A Walsh, CE Kim, A Soon, ... Physical review letters 117 (7), 075502, 2016 | 109 | 2016 |

First‐order Raman scattering of the MAX phases: Ti_{2}AlN, Ti_{2}AlC_{0.5}N_{0.5}, Ti_{2}AlC, (Ti_{0.5}V_{0.5})_{2}AlC, V_{2}AlC, Ti_{3}AlC_{2}, and Ti_{3}GeC_{2}V Presser, M Naguib, L Chaput, A Togo, G Hug, MW Barsoum Journal of Raman Spectroscopy 43 (1), 168-172, 2012 | 87 | 2012 |

High-pressure torsion of titanium at cryogenic and room temperatures: grain size effect on allotropic phase transformations K Edalati, T Daio, M Arita, S Lee, Z Horita, A Togo, I Tanaka Acta materialia 68, 207-213, 2014 | 71 | 2014 |

Native defects in oxide semiconductors: a density functional approach F Oba, M Choi, A Togo, A Seko, I Tanaka Journal of Physics: Condensed Matter 22 (38), 384211, 2010 | 71 | 2010 |

Evolution of crystal structures in metallic elements A Togo, I Tanaka Physical Review B 87 (18), 184104, 2013 | 60 | 2013 |

Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of II-VI semiconductors JM Skelton, D Tiana, SC Parker, A Togo, I Tanaka, A Walsh The Journal of chemical physics 143 (6), 064710, 2015 | 51 | 2015 |

Transition pathway of C O 2 crystals under high pressures A Togo, F Oba, I Tanaka Physical Review B 77 (18), 184101, 2008 | 50 | 2008 |

Inversion Symmetry Breaking by Oxygen Octahedral Rotations in the Ruddlesden-Popper Na R TiO 4 Family H Akamatsu, K Fujita, T Kuge, AS Gupta, A Togo, S Lei, F Xue, G Stone, ... Physical review letters 112 (18), 187602, 2014 | 46 | 2014 |

: a software library for crystal symmetry search A Togo, I Tanaka arXiv preprint arXiv:1808.01590, 2018 | 44 | 2018 |