Article-Journal

First-principles prediction of phase transition of YCo$_5$ from self-consistent phonon calculations
Guangzong Xing, Yoshio Miura, Terumasa Tadano
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Limits of the phonon quasi-particle picture at the cubic-to-tetragonal phase transition in halide perovskites
The soft modes associated with continuous-order phase transitions are associated with strong anharmonicity. This leads to the …
Erik Fransson, Petter Rosander, Fredrik Eriksson, J Magnus Rahm, Terumasa Tadano, Paul Erhart
Cite Journal link arXiv
Alleviating Defect and Oxidation in Tin Perovskite Solar Cells Using a Bidentate Ligand
Tin-perovskite solar cells (Sn-PSCs) have low energy conversion efficiency and stability due to facile oxidation of Sn2+ during …
Dhruba B Khadka, Yasuhiro Shirai, Masatoshi Yanagida, Terumasa Tadano, Kenjiro Miyano
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Impact of quartic anharmonicity on lattice thermal transport in EuTiO$_3$: A comparative theoretical and experimental investigation
We investigate the role of the quartic anharmonicity in the lattice dynamics and thermal transport of the cubic EuTiO3 by combining ab …
Chen Shen, Mian Dai, Xingxing Xiao, Niloofar Hadaeghi, Wenjie Xie, Anke Weidenkaff, Terumasa Tadano, Hongbin Zhang
Cite Journal link SSRN
Implementation strategies in phonopy and phono3py
Scientific simulation codes are public property sustained by the community. Modern technology allows anyone to join scientific software …
Atsushi Togo, Laurent Chaput, Terumasa Tadano, Isao Tanaka
Cite Journal link arXiv
Full optimization of quasiharmonic free energy with an anharmonic lattice model: Application to thermal expansion and pyroelectricity of wurtzite GaN and ZnO
Ryota Masuki, Takuya Nomoto, Ryotaro Arita, Terumasa Tadano
Cite Journal link arXiv
Hydride anion substitution boosts thermoelectric performance of polycrystalline SrTiO $_3$ via simultaneous realization of reduced thermal conductivity and high electronic conductivity
Abstract The development of environmentally benign thermoelectric materials with high energy conversion efficiency (ZT) continues to be …
Xinyi He, Seiya Nomoto, Takehito Komatsu, Takayoshi Katase, Terumasa Tadano, Suguru Kitani, Hideto Yoshida, Takafumi Yamamoto, Hiroshi Mizoguchi, Keisuke Ide, Hidenori Hiramatsu, Hitoshi Kawaji, Hideo Hosono, Toshio Kamiya
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Lattice dielectric properties of rutile TiO$_2$: First-principles anharmonic self-consistent phonon study
We calculate the lattice dielectric function of strongly anharmonic rutile TiO2 from ab initio anharmonic lattice dynamics methods. …
Tomohito Amano, Tamio Yamazaki, Ryosuke Akashi, Terumasa Tadano, Shinji Tsuneyuki
Cite Journal link arXiv
Reversible Thermal Conductivity Modulation of Non-equilibrium (Sn$_{1-x}$Pb$_x$)S by 2D--3D Structural Phase Transition above Room Temperature
We demonstrated a reversible two-dimensional (2D) to three-dimensional (3D) crystal-structure transition and associated thermal …
Zhongxu Hu, Mari Hiramatsu, Xinyi He, Takayoshi Katase, Terumasa Tadano, Keisuke Ide, Hidenori Hiramatsu, Hideo Hosono, Toshio Kamiya
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Ab initio structural optimization at finite temperatures based on anharmonic phonon theory: Application to the structural phase transitions of BaTiO$_3$
We formulate a first-principle scheme for structural optimization at finite temperature (T) based on the self-consistent phonon (SCP) …
Ryota Masuki, Takuya Nomoto, Ryotaro Arita, Terumasa Tadano
Cite Journal link arXiv
Ab initio structural optimization at finite temperatures based on anharmonic phonon theory: Application to the structural phase transitions of BaTiO$_3$