# Atsuto Seko (Associate Professor)¶

Department of Materials Science and Engineering

Kyoto University

Yoshida-Honmachi, Sakyo-ku, Kyoto 606-8501, Japan

## Research interests¶

- Developments and applications of materials informatics
- First-principles calculations of phase diagram in ceramics systems
- Structure predictions in oxide solid solutions and complex oxides
- Structure predictions in nonstoichiometric oxides

## Open source codes¶

- version 1.0
- version 0.7

- Lassopot

## Journal publications¶

- Machine learning modeling of lattice thermal conductivity using compound descriptors based on phonon density of states
**A. Seko**, A. Togo and I. Tanaka, to be published in arXiv.

- Group-theoretical high-order rotational invariants for structural representations: Application to linearized machine learning interatomic potential
**A. Seko**, A. Togo and I. Tanaka,

- Progress in nanoinformatics and informational materials science
**A. Seko**, K. Toyoura, S. Muto, T. Mizoguchi and S. Broderick,

- Linearized machine-learning interatomic potentials for non-magnetic elemental metals: Limitation of pairwise descriptors and trend of predictive power
A. Takahashi,

**A. Seko**and I. Tanaka,

- Compositional descriptor-based recommender system for the materials discovery
**A. Seko**, H. Hayashi, and I. Tanaka, J. Chem. Phys. 148, 241719 (2018). [arXiv:1711.06387]

- Exploring Potential Energy Surface by Machine Learning for Characterizing Atomic Transport
K. Kanamori, K. Toyoura, J. Honda, K. Hattori,

**A. Seko**, M. Karasuyama, K. Shitara, M. Shiga, A. Kuwabara, and I. Takeuchi Phys. Rev. B 97, 125124 (2018). [arXiv:1710.03468]

- Matrix- and tensor-based recommender systems for the discovery of currently unknown inorganic compounds
**A. Seko**, H. Hayashi, H. Kashima and I. Tanaka, Phys. Rev. Materials 2, 013805 (2018). arXiv:1710.00659

- Temperature-dependent phonon spectra of magnetic random solid solutions
Y. Ikeda, F. Kormann, B. Dutta, A. Carreras,

**A. Seko**, J. Neugebauer, I. Tanaka, npj Comput. Mater. 4, 7 (2018). arXiv:1702.02389

- Conceptual and practical bases for the high accuracy of machine learning interatomic potentials: Application to elemental titanium
A. Takahashi,

**A. Seko**and I. Tanaka, Phys. Rev. Materials 1, 063801 (2017). arXiv:1708.02741

- Theoretical investigation of solid solution states of Ti
_{1-x}V_{x}H_{2} N. Otani, A. Kuwabara, T. Ogawa, J. Matsuda,

**A. Seko**, I. Tanaka and E. Akiba, Acta. Mater. 134, 274-282 (2017).

- Theoretical investigation of solid solution states of Ti
- Representation of compounds for machine-learning prediction of physical properties
**A. Seko**, H. Hayashi, K. Nakayama, A. Takahashi, I. Tanaka, Phys. Rev. B 95, 144110 (2017).

- Mode decomposition based on crystallographic symmetry in the band-unfolding method
Y. Ikeda, A. Carreras,

**A. Seko**, A. Togo and I. Tanaka Phys. Rev. B 95, 024305 (2017).

- First-Principles Selection of Solute Elements for Er- stabilized Bi
_{2}O_{3}Oxide-ion Conductor with Improved Long- term Stability at Moderate Temperatures K. Shitara, T. Moriasa, A. Sumitani,

**A. Seko**, H. Hayashi, Y. Koyama, R. Huang, D. Han, H. Moriwake and I. Tanaka Chem. Mater. 29, 3763-3768 (2017).

- First-Principles Selection of Solute Elements for Er- stabilized Bi
- 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 and I. Tanaka, Phys. Rev. B 93, 115104 (2016)

- Machine-learning-based selective sampling procedure for identifying the low-energy region in a potential energy surface: A case study on proton conduction in oxides
K. Toyoura, D. Hirano,

**A. Seko**, M. Shiga, A. Kuwabara, M. Karasuyama, K. Shitara and I. Takeuchi, Phys. Rev. B 93, 054112 (2016).

- 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 and I. Tanaka, Phys. Rev. Lett. 115, 205901 (2015).

- First-principles interatomic potentials for ten elemental metals via compressed sensing
A. Seko, A. Takahashi and I. Tanaka, Phys. Rev. B 92, 054113 (2015).

- Special quasirandom structure in heterovalent ionic systems
A. Seko and I. Tanaka, Phys. Rev. B 91, 024106 (2015). arXiv:1408.6875

- Quantum Energy Prediction using Graph Kernel
J. Duan,

**A. Seko**and H. Kashima Proceedings of the 2015 IEEE International Conference on Systems, Man, and Cybernetics (IEEE SMC) (2015)

- Efficient determination of alloy ground-state structures
A. Seko, K. Shitara and I. Tanaka, Phys. Rev. B 90, 174104 (2014). arXiv:1407.1734

- Phonon softening in paramagnetic body-centered cubic iron and relationship with phase transition
Y. Ikeda, A. Seko, A. Togo and I. Tanaka, Phys. Rev. B 90, 134106 (2014).

- Sparse representation for a potential energy surface
A. Seko, A. Takahashi and I. Tanaka, Phys. Rev. B 90, 024101 (2014). arXiv:1403.7995

- Machine learning with systematic density-functional theory calculations: Application to melting temperatures of single and binary component solids
A. Seko, T. Maekawa, K. Tsuda and I. Tanaka, Phys. Rev. B 89, 054303 (2014). arXiv:1310.1546

- Cluster expansion of multicomponent ionic systems with controlled accuracy: Importance of long-range interactions in heterovalent ionic system
A. Seko and I. Tanaka, J. Phys.: Condens. Matter 26 115403 (2014). arXiv:1309.2516

- Theoretical photovoltaic conversion efficiencies of ZnSnP
_{2}, CdSnP_{2}, and Zn_{1-x}Cd_{x}SnP_{2}alloys T. Yokoyama, F. Oba, A. Seko, H. Hayashi, Y. Nose, and I. Tanaka, Appl. Phys. Express 6, 061201-1-3 (2013).

- Theoretical photovoltaic conversion efficiencies of ZnSnP
- Accelerated materials design of lithium superionic conductors based on first-principles calculations and machine learning algorithms
K. Fujimura, A. Seko, Y. Koyama, A. Kuwabara, I. Kishida, K. Shitara, C. A. J. Fisher, H. Moriwake and I. Tanaka, Adv. Energy Mater. 3, 980-985 (2013).

- Cluster expansion with controlled accuracy for the MgO/ZnO pseudobinary system via first-principles calculations
B. Liu, A. Seko and I. Tanaka, Phys. Rev. B 86, 245202 (2012).

- First-principles molecular dynamics study for average structure and oxygen diffusivity at high temperature in cubic Bi
_{2}O_{3} A. Seko, Y. Koyama, A. Matsumoto and I. Tanaka, J. Phys.: Condens. Matter 24, 475402 (2012).

- First-principles molecular dynamics study for average structure and oxygen diffusivity at high temperature in cubic Bi
- First-principles calculations of the phase diagrams and band gaps in CuInSe
_{2}-CuGaSe_{2}and CuInSe_{2}-CuAlSe_{2}pseudobinary systems Y. Kumagai, Y. Soda, F. Oba, A. Seko and I. Tanaka, Phys. Rev. B 85, 033203 (2012).

- First-principles calculations of the phase diagrams and band gaps in CuInSe
- Ground-state search in multicomponent magnetic systems
Y. Kumagai, A. Seko, F. Oba and I. Tanaka, Phys. Rev. B 85, 012401 (2012).

- Structure and dynamics of oxide crystals at high temperatures by first principles calculations
I. Tanaka, A. Seko, Y. Koyama and A. Togo, AMTC Letters 3, 98-99 (2012).

- Grouping of structures in cluster expansion of multicomponent systems
A. Seko and I. Tanaka, AMTC Letters 3, 114-115 (2012).

- Grouping of structures for cluster expansion of multicomponent systems with controlled accuracy
A. Seko and I. Tanaka, Phys. Rev. B 83, 224111 (2011).

- Thermodynamics and structures of oxide crystals by a systematic set of first principles calculations
I. Tanaka, A. Togo, A. Seko, F. Oba, Y. Koyama and A. Kuwabara, J. Mater. Chem, 20, 10335-10344 (2010).

- Native defects in oxide semiconductors: a density functional approach
F. Oba, M. Choi, A. Togo, A. Seko and I. Tanaka, J. Phys.: Condens. Matter 22, 384211 (2010).

- Phase relationships and structures of inorganic crystals by a combination of the cluster expansion method and first principles calculations
I. Tanaka, A. Seko, A. Togo, Y. Koyama and F. Oba, J. Phys.: Condens. Matter 22, 384207 (2010).

- Exploring structures and phase relationships of ceramics from first principles
A. Seko, J. Am. Ceram. Soc. 93, 1201 (2010) (feature article).

- Classification of spinel structures based on first-principles cluster expansion analysis
A. Seko, F. Oba and I. Tanaka, Phys. Rev. B 81, 054114 (2010).

- Ground-state structures in MgO-NiO crystalline solutions
Y. Kumagai, A. Seko, F. Oba, and I. Tanaka, AMTC Letters 2, 180-181 (2010).

- Statistical thermodynamics of oxides by combination of cluster expansion method and first principles calculations
I. Tanaka, A. Seko, A. Togo, and F. Oba, AMTC Letters 2, 154-155 (2010).

- Cluster expansion method for multicomponent systems based on optimal selection of structures for density-functional theory calculations
A. Seko, Y. Koyama and I. Tanaka, Phys. Rev. B 80, 165122 (2009). (Editor’s suggestion)

- First principles calculations of advanced nitrides, oxides and alloys
I. Tanaka, A. Kuwabara, K. Yuge, A. Seko, F. Oba and K. Matsunaga, Key Eng. Mat. 403, 73-76 (2009).

- Structure and stability of a homologous series of tin oxides
A. Seko, A. Togo, F. Oba and I. Tanaka, Phys. Rev. Lett. 100, 045702 (2008).

- First-principles-based phase diagram of the cubic BNC ternary system
K. Yuge, A. Seko, Y. Koyama, F. Oba and I. Tanaka, Phys. Rev. B 77, 094121 (2008).

- Structure and phase stability of nonstoichiometric compounds of tin oxides
A. Seko, A. Togo, F. Oba and I. Tanaka, AMTC Letters 1, 198-199 (2008).

- Atomic arrangement of delta-Bi
_{2}O_{3}with defective fluorite structure by first-principles calculations A. Matsumoto, A. Seko, Y. Koyama and I. Tanaka, AMTC Letters 1, 210-211 (2008).

- Atomic arrangement of delta-Bi
- X-ray absorption near edge structures of disordered Mg
_{1-x}Zn_{x}O solid solutions T. Mizoguchi, A. Seko, M. Yoshiya, H. Yoshida, T. Yoshida, W. Y. Ching and I. Tanaka, Phys. Rev. B 76, 195125 (2007).

- X-ray absorption near edge structures of disordered Mg
- Ordering and segregation of a Cu
_{75}Pt_{25}(111) surface: A first-principles cluster expansion study K. Yuge, A. Seko, A. Kuwabara, F. Oba and I. Tanaka, Phys. Rev. B 76, 045407 (2007).

- Ordering and segregation of a Cu
- First-principles study of bulk ordering and surface segregation in Pt-Rh binary alloys
K. Yuge, A. Seko, A. Kuwabara, F. Oba and I. Tanaka, Phys. Rev. B 74, 174202 (2006).

- Free Energy Calculations of Precipitate Nucleation
S. R. Nishitani, A. Seko, K. Yuge and I. Tanaka, Materials Science Forum 539-543, 2395-2400 (2006).

- Prediction of ground-state structures and order-disorder phase transitions in II-III spinel oxides: A combined cluster-expansion method and first-principles study
A. Seko, K. Yuge, F. Oba, A. Kuwabara and I. Tanaka, Phys. Rev. B 73, 184117 (2006).

- First-principles study of cation disordering in MgAl
_{2}O_{4}spinel with cluster expansion and Monte Carlo simulation A. Seko, K. Yuge, F. Oba, A. Kuwabara, I. Tanaka and T. Yamamoto, Phys. Rev. B 73, 094116 (2006).

- First-principles study of cation disordering in MgAl
- Pressure-induced phase transition in ZnO and ZnO-MgO pseudo-binary system: A first principles lattice dynamics study
A. Seko, F. Oba, A. Kuwabara and I. Tanaka, Phys. Rev. B 72, 024107 (2005).

- First-principles study of the effect of lattice vibrations on Cu nucleation free energy in Fe-Cu alloys
K. Yuge, A. Seko, I. Tanaka and S. R. Nishitani, Phys. Rev. B 72, 174201 (2005).

- First principle calculations of nucleation free energy change for bcc Cu precipitates in Fe-Cu system
S. R. Nishitani, A. Seko, I. Tanaka, H. Adachi and E. F. Fujita, Solid–Solid Phase Transformations in Inorganic Materials 2005 2, 669-674 (2005).

- First-principle Calculation on Free Energy of Precipitate Nucleation
A. Seko, S. R. Nishitani, I. Tanaka, H. Adachi and E. F. Fujita, Calphad 28, 173-176 (2004).

- Precise Calculation of Free Energy on Precipitate Nucleation
A. Seko, S. R. Nishitani, I. Tanaka and H. Adachi, J. Japan Inst. Metals, 68, 973-976 (2004).

- Free-Energy Calculation of Precipitate Nucleation in an Fe-Cu-Ni Alloy
A. Seko, N. Odagaki, S. R. Nishitani, I. Tanaka and H. Adachi, Mater. Trans. 45, 1978-1981 (2004).

- Vibrational Contribution on Nucleation Free Energy of Cu Precipitates in Fe-Cu System
K. Yuge, A. Seko, K. Kobayashi, T. Tatsuoka, S. R. Nishitani and H. Adachi, Mater. Trans. 45, 1473-1477 (2004).