Methods for first-principles simulations
- Tomohito Amano, Tamio
Yamazaki, Ryosuke Akashi, Terumasa Tadano, Shinji Tsuneyuki, Lattice
dielectric properties of rutile TiO2: First-principles anharmonic
self-consistent phonon study, Phys. Rev. B, 107, 094305 (2023).
- Yuansheng Zhao Ryuhei Sato and Shinji Tsuneyuki, Accelerating
simulated annealing of glassy materials with data assimilation, J. Non-Cryst. Solids 600, 122028
(2022).
- Cristian M. Le, Ryosuke Akashi, Shinji
Tsuneyuki, The missing quantum number of the Floquet
states, Phys. Rev.
A 105, 052213 (2022)
- D. Adachi, N. Tsujimoto,
R. Akashi, S. Todo
and S. Tsuneyuki, Search for common minima in joint optimization of
multiple cost functions, Comput. Phys. Commun.
241, 92-97 (2019)
- N. Tsujimoto, D.
Adachi, R. Akashi, S. Todo, and S. Tsuneyuki,
Crystal structure prediction supported by incomplete experimental data, Phys.
Rev. Materials 2, 053801 (2018).
- S. Yamada, F. Shimojo,
R. Akashi, and S. Tsuneyuki, Efficient method for calculating spatially
extended electronic states of large systems with a divide-and-conquer
approach, Phys. Rev. B 95, 045106 (2017).
- M. Ochi, R. Arita,
and S. Tsuneyuki, Correlated Band Structure of a Transition Metal Oxide ZnO Obtained from a Many-Body Wave Function Theory, Phys. Rev. Lett.
118, 026402 (2017).
- M. Ochi, Y. Yamamoto, R. Arita
and S. Tsuneyuki, Iterative diagonalization of the non-Hermitian transcorrelated Hamiltonian using a plane-wave basis
set: Application to sp-electron systems with
deep core state, J. Chem.
Phys. 144, 4109 (2016).
- M. Ochi and S. Tsuneyuki, Second-order Moller-Plesset perturbation theory for the transcorrelated Hamiltonian applied to solid-state
calculations, Chem.
Phys. Lett. 621, 177-183 (2015).
- M. Ochi, K.Sodeyama
and S. Tsuneyuki, Optimization of the Jastrow factor using the
random-phase approximation and a similarity-transformed Hamiltonian:
Application to band-structure calculation for some semiconductors and
insulators, J. Chem. Phys.
140, 074112-1-12 (2014).
- M. Ochi and S. Tsuneyuki, Optical Absorption
Spectra Calculated from a First-Principles Wave Function Theory for
Solids: Transcorrelated Method Combined with
Configuration Interaction Singles, J. Chem. Theo. Comp. 10, 4098-4103 (2014).
- M. Kawamura, Y. Gohda
and S. Tsuneyuki, Improved tetrahedron method for the Brillouin-zone
integration applicable to response functions, Phys. Rev. B89, 094515 (2014).
- T. Kobori, K. Sodeyama, T. Otsuka, Y. Tateyama and S. Tsuneyuki,
Trimer Effects in Fragment Molecular Orbital-Linear Combination of
Molecular Orbitals Calculation of One-Electron Orbitals for
Biomolecules, J.
Chem. Phys., 139, 094113 (2013).
- M. Ochi, K. Sodeyama,
R. Sakuma and S. Tsuneyuki, Efficient algorithm of the transcorrelated method for periodic systems, J. Chem. Phys. 136, 094108(2012).
Superconductivity
- M. Kawamura, R. Akashi
and S. Tsuneyuki, Anisotropic superconducting gaps in YNi2B2C: A
first-principles investigation, Phys. Rev. B 95, 4506 (2017).
- R. Akashi, W. Sano, R. Arita,
and S. Tsuneyuki, Possible “Magneli” Phases
and Self-Alloying in the Superconducting Sulfur Hydride, Phys. Rev. Lett.
117, 075503 (2016). Editor's Suggestion
- R. Akashi, M. Kawamura, S. Tsuneyuki, Y.
Nomura, R. Arita, First-principles study of
the pressure and crystal-structure dependences of the superconducting
transition temperature in compressed sulfur hydrides, Phys. Rev. B 91, 224513 (2015).
Thermal properties
- M. Ohnishi, T. Tadano, S. Tsuneyuki, J. Shiomi, Anharmonic phonon renormalization and
thermal transport in the type-I Ba8Ga16Sn30 clathrate from first
principles, Phys.
Rev. B 106, 024303 (2022).
- Y. Oba, T. Tadano, R. Akashi and S. Tsuneyuki,
First-principles study of phonon anharmonicity and negative thermal
expansion in ScF3, Phys. Rev. Materials 3, 033601-1-11 (2019).
- T. Tadano and S. Tsuneyuki, Quartic
Anharmonicity of Rattlers and Its Effect on Lattice Thermal Conductivity
of Clathrates from First Principles, Phys. Rev. Lett., 120, 105901-1-6 (2018).
- T. Tadano and S. Tsuneyuki, First-Principles
Lattice Dynamics Method for Strongly Anharmonic Crystals, J. Phys. Soc. Japan 87,
041015 (2018).
- T. Tadano and S. Tsuneyuki, Self-consistent
phonon calculations of lattice dynamical properties in cubic SrTiO3
with first-principles anharmonic force constatns,
Phys Rev. B 92, 054301 (2015).
- T. Tadano, Y. Gohda,
and S. Tsuneyuki, Impact of Rattlers on Thermal Conductivity of a
Thermoelectric Clathrate: A First-Principles Study, Phys. Rev. Lett. 114, 095501 (2015).
- T. Tadano, Y. Gohda,
and S. Tsuneyuki, Anharmonic force constants extracted from
first-principles molecular dynamics: applications to heat transfer
simulations, J.
Phys.: Condens. Matter 26, 225402 (2014).
Photoexcitation and laser ablation
- Cristian M. Le, Ryosuke Akashi, Shinji
Tsuneyuki, The missing quantum number of the Floquet
states, Phys. Rev.
A 105, 052213 (2022)
- H. Katow, R. Akashi,
Y. Miyamoto, S. Tsuneyuki, First Principles Study of the Optical Dipole
Trap for Two-Dimensional Excitons in Graphane,
Phys. Rev.
Lett. 129, 047401 (2022).
- Y. Tanaka and S. Tsuneyuki, Possible electronic
entropy-driven mechanism for non-thermal ablation of metals, Appl. Phys. Express 11,
046701-1-4 (2018) (Spotlights 2018)
- H. Katow, J. Usukura, R. Akashi, K. Varga and S. Tsuneyuki, Numerical
investigation of triexciton stabilization in diamond with multiple
valleys and bands, Phys.
Rev. B95, 125205 (2017).
Dielectric materials and impurities
- N. Sato, R. Akashi, and S. Tsuneyuki, Universal
two-dimensional characteristics in perovskite-type oxyhydrides
ATiO2H (A = Li, Na, K, Rb, Cs) , J. Chem. Phys., 147,034507(2017) .
- N. Sato and S. Tsuneyuki, Perovskite-type oxyhydride with a two-dimensional electron system:
First-principles prediction of KTiO2H, Appl. Phys. Lett. 109, 172903
(2016).
- Y. Iwazaki, Y. Gohda and S. Tsuneyuki, Diversity of hydrogen
configuration and its roles in SrTiO_{3-delta},
APL Mat. 2, 012103 (2014).
- Y. Iwazaki, T.
Suzuki, Y. Mizuno and S. Tsuneyuki,
Doping-induced phase transitions in ferroelectric BaTiO3 from
first-principles calculations, Phys. Rev. B86, 214103(2012).
Magnetic materials
- Takahiro Ishikawa, Ryosuke Akashi, Kotaro Kubo,
Yuta Toga, Koji Inukai, Itti
Rittaporn, Masamitsu
Hayashi, and Shinji Tsuneyuki, Large intrinsic spin Hall conductivity in
orthorhombic tungsten, Phys.
Rev. Materials 7, 026202 (2023).
- Yuki K. Wakabayashi, Yoshiharu Krockenberger, Naoto Tsujimoto,
Tommy Boykin, Shinji Tsuneyuki, Yoshitaka Taniyasu
and Hideki Yamamoto, Ferromagnetism above 1000 K in a highly
cation-ordered double-perovskite insulator Sr3OsO6,
Nature
Communications 10, 535 (2019).
- Y. Tatetsu, S.
Tsuneyuki, and Y. Gohda, First-principles
study on substitution effects in Nd2(Fe, X)14B, Materialia 4, 388-394 (2018).
- Y. Tatetsu, S.
Tsuneyuki, and Y. Gohda, First-Principles
Study of the Role of Cu in Improving the Coercivity of Nd-Fe-B Permanent
Magnets, Phys.
Rev. Applied 6, 064029 (2016).
- Z. Torbatian, T.
Ozaki, S. Tsuneyuki and Y. Gohda, Strain
effect on the magnetic anisotropy of Y2Fe14B examined by
first-principles calculations, Appl.
Phys. Lett. 104, 242403-1-4 (2014).
Surface and Interface
- Y. Gohda, Y. Tatetsu, and S. Tsuneyuki, Electron theory on
grain-boundary structures and local magnetic properties of neodymium
magnets, Mater.
Trans., 59, 332 (2018).
- Y. Ando, Y. Gohda and
S. Tsuneyuki, Dependence of the Schottky barrier on the work function at
metal/SiON/SiC(0001)
interfaces identified by first-principles calculations, Surf. Sci. 606, 1501(2012)
- Y. Ando, Y. gohda and
S. Tsuneyuki, Ab initio molecular dynamics study of the Helmholtz layer
formed on solid?liquid
interfaces and its capacitance, Chem. Phys. Lett.
556, 9-12 (2012).
- Y. Gohda and S.
Tsuneyuki, Structural Phase Transition of Graphene Caused by GaN Epitaxy, Appl.
Phys. Lett. 100, 053111-1-4 (2012).
- Y. Gohda and S.
Tsuneyuki, Two-dimensional intrinsic ferromagnetism at nitride-boride
interfaces, Phys. Rev. Lett. 106, 047201 (2011).
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