Article-Journal

非調和フォノン物性の第一原理計算
The first-principles phonon calculation is a powerful tool for understanding and predicting phonon dynamics in solids. However, the …
Terumasa Tadano
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Formation of a two-dimensional single-component correlated electron system and band engineering in the nickelate superconductor NdNiO2
Motivated by the recent experimental discovery of superconductivity in the infinite-layer nickelate Nd0.8Sr0.2NiO2 [Li , Nature …
Yusuke Nomura, Motoaki Hirayama, Terumasa Tadano, Yoshihide Yoshimoto, Kazuma Nakamura, Ryotaro Arita
Cite Journal link arXiv Phys.org article
First-principles study of phonon anharmonicity and negative thermal expansion in ScF$_3$
The microscopic origin of the large negative thermal expansion of cubic scandium trifluorides (ScF3) is investigated by performing a …
Yusuke Oba, Terumasa Tadano, Ryosuke Akashi, Shinji Tsuneyuki
Cite Journal link arXiv
$\textit{Ab initio}$ derivation of effective Hamiltonian for La$_2$CuO$_4$/La$_{1.55}$Sr$_{0.45}$CuO$_4$ heterostructure
We formulate a method of deriving effective low-energy Hamiltonian for nonperiodic systems such as interfaces for strongly correlated …
Terumasa Tadano, Yusuke Nomura, Masatoshi Imada
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Ab initio prediction of structural phase-transition temperature of SrTiO$_3$ from finite-temperature phonon calculation
o̧pyright 2019 The Ceramic Society of Japan. All rights reserved. The cubic-to-tetragonal phase transition temperature Tc of SrTiO3 is …
Terumasa Tadano, Shinji Tsuneyuki
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First-Principles Lattice Dynamics Method for Strongly Anharmonic Crystals
We review our recent development of a first-principles lattice dynamics method that can treat anharmonic effects nonperturbatively. The …
Terumasa Tadano, Shinji Tsuneyuki
Cite Journal link arXiv
Quartic Anharmonicity of Rattlers and Its Effect on Lattice Thermal Conductivity of Clathrates from First Principles
We investigate the role of the quartic anharmonicity in the lattice dynamics and thermal transport of the type-I clathrate …
Terumasa Tadano, Shinji Tsuneyuki
Cite Journal link arXiv
Thermal conductivity of type-I, type-II, and type-VIII pristine silicon clathrates: A first-principles study
By applying first-principles Peierls-Boltzmann transport calculations, the lattice thermal conductivities of type-I, type-II, and …
Payam Norouzzadeh, Jerzy S Krasinski, Terumasa Tadano
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第一原理からの非調和フォノンと格子熱伝導
Terumasa Tadano, Shinji Tsuneyuki
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Empirical interatomic potentials optimized for phonon properties
Molecular dynamics simulations have been extensively used to study phonons and gain insight, but direct comparisons to experimental …
Andrew Rohskopf, Hamid R Seyf, Kiarash Gordiz, Terumasa Tadano, Asegun Henry
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