First principles phonon calculations in materials science A Togo, I Tanaka
Scripta Materialia 108, 1-5, 2015
9790 2015 First-principles calculations of the ferroelastic transition between rutile-type and A Togo, F Oba, I Tanaka
Physical Review B—Condensed Matter and Materials Physics 78 (13), 134106, 2008
5446 2008 Defect energetics in ZnO: A hybrid Hartree-Fock density functional study F Oba, A Togo, I Tanaka, J Paier, G Kresse
Physical Review B—Condensed Matter and Materials Physics 77 (24), 245202, 2008
1465 2008 Distributions of phonon lifetimes in Brillouin zones A Togo, L Chaput, I Tanaka
Physical review B 91 (9), 094306, 2015
1366 2015 Mechanism of electrical conductivity of transparent InGaZnO 4 M Orita, H Tanji, M Mizuno, H Adachi, I Tanaka
Physical Review B 61 (3), 1811, 2000
754 2000 Band structure diagram paths based on crystallography Y Hinuma, G Pizzi, Y Kumagai, F Oba, I Tanaka
Computational Materials Science 128, 140-184, 2017
718 2017 First-principles phonon calculations of thermal expansion in A Togo, L Chaput, I Tanaka, G Hug
Physical Review B—Condensed Matter and Materials Physics 81 (17), 174301, 2010
613 2010 Phonon-phonon interactions in transition metals L Chaput, A Togo, I Tanaka, G Hug
Physical Review B—Condensed Matter and Materials Physics 84 (9), 094302, 2011
532 2011 Energetics of native defects in ZnO F Oba, SR Nishitani, S Isotani, H Adachi, I Tanaka
Journal of Applied Physics 90 (2), 824-828, 2001
516 2001 Implementation strategies in phonopy and phono3py A Togo, L Chaput, T Tadano, I Tanaka
Journal of Physics: Condensed Matter 35 (35), 353001, 2023
505 2023 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
487 2015 Crystal and electronic structures of superstructural Li1− x [Co1/3Ni1/3Mn1/3] O2 (0≤ x≤ 1) Y Koyama, I Tanaka, H Adachi, Y Makimura, T Ohzuku
Journal of Power Sources 119, 644-648, 2003
468 2003 Structures and energetics of Ga2O3 polymorphs S Yoshioka, H Hayashi, A Kuwabara, F Oba, K Matsunaga, I Tanaka
Journal of Physics: Condensed Matter 19 (34), 346211, 2007
429 2007 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
418 2011 Prediction model of band gap for inorganic compounds by combination of density functional theory calculations and machine learning techniques J Lee, A Seko, K Shitara, K Nakayama, I Tanaka
Physical Review B 93 (11), 115104, 2016
394 2016 First-principles calculations of native defects in tin monoxide A Togo, F Oba, I Tanaka, K Tatsumi
Physical Review B—Condensed Matter and Materials Physics 74 (19), 195128, 2006
354 2006 Spglib: a software library for crystal symmetry search A Togo, K Shinohara, I Tanaka
Science and Technology of Advanced Materials: Methods 4 (1), 2384822, 2024
343 2024 Debye temperature and stiffness of carbon and boron nitride polymorphs from first principles calculations T Tohei, A Kuwabara, F Oba, I Tanaka
Physical Review B—Condensed Matter and Materials Physics 73 (6), 064304, 2006
328 2006 Machine learning with systematic density-functional theory calculations: Application to melting temperatures of single-and binary-component solids A Seko, T Maekawa, K Tsuda, I Tanaka
Physical Review B 89 (5), 054303, 2014
324 2014 Representation of compounds for machine-learning prediction of physical properties A Seko, H Hayashi, K Nakayama, A Takahashi, I Tanaka
Physical Review B 95 (14), 144110, 2017
316 2017 
Fumiyasu ObaLaboratory for Materials and Structures, Tokyo Institute of TechnologyEmail confirmado em msl.titech.ac.jp
