1.3k citations · 4.3k across the 43 of their papers we have counts for
43 papers
THz-induced phonomagnetism in diamagnetic quantum paraelectric KTaO
C. Kadlec, F. Kadlec, D. Repček +13
The current efforts striving to develop new ways of data manipulation are aimed at ultrafast control of magnetization in magnetic materials, as well as at inducing magnetic moments…
Effects of Interfacial States and Strain on Tunnel Magnetoresistance in van der Waals Magnetic Tunnel Junctions
Sakshi Goel, Arti Kashyap, Keisuke Masuda +1
All-two-dimensional magnetic tunnel junctions promise atomically sharp interfaces, yet the role of interface-induced states in their spin transport is not fully understood. Here, w…
Finite-Temperature Structural Optimization of the Bilayer Nickelate Superconductor LaNiO
Ryoma Asai, Ryotaro Arita, Takumi Chida +3
We develop a first-principles framework for finite-temperature structural optimization that incorporates vibrational contributions to the free energy through anharmonic phonon theo…
Control of Covalent Bond Enables Efficient Magnetic Cooling
Xin Tang, Yoshio Miura, Noriki Terada +14
Magnetic cooling, harnessing the temperature change in matter when exposed to a magnetic field, presents an energy-efficient and climate-friendly alternative to traditional vapor-c…
Accurate Screening of Functional Materials with Machine-Learning Potential and Transfer-Learned Regressions: Heusler Alloy Benchmark
Enda Xiao, Terumasa Tadano
A machine learning-accelerated high-throughput (HTP) workflow for the discovery of magnetic materials is presented. As a test case, we screened quaternary and all- Heusler compo…
Electron-phonon-coupled Langevin dynamics for strongly-correlated insulators
Rico Pohle, Yukitoshi Motome, Terumasa Tadano +1
The Landau-Lifshitz-Gilbert (LLG) equations are widely used to study spin dynamics in Mott insulators. However, because energy damping is typically introduced phenomenologically, t…
Database and deep-learning scalability of anharmonic phonon properties by automated brute-force first-principles calculations
Masato Ohnishi, Tianqi Deng, Pol Torres +16
Understanding the anharmonic phonon properties of crystal compounds -- such as phonon lifetimes and thermal conductivities -- is essential for investigating and optimizing their th…
High-throughput computational screening of Heusler compounds with phonon considerations for enhanced material discovery
Enda Xiao, Terumasa Tadano
High-throughput (HTP) calculations are performed on 27,865 Heusler compositions, covering a broad range of regular, inverse, and half-Heusler compounds in both cubic…
Simultaneous achievement of large anomalous Nernst effect and reduced thermal conductivity in sintered polycrystalline topological Heusler ferromagnets
Koichi Oyanagi, Hossein Sepehri-Amin, Kenta Takamori +9
This study reports the observation of the large anomalous Nernst effect in polycrystalline ferromagnetic CoMnGa (CMG) slabs prepared by a spark plasma sintering method. By op…
Emergence of Superconductivity at 20 K in ThP-type InS Synthesized by Diamond Anvil Cell with Boron-doped Diamond Electrodes
Ryo Matsumoto, Kazuki Yamane, Terumasa Tadano +4
The exploration of superconductors in metastable phases by manipulating crystal structures through high-pressure techniques has attracted significant interest in materials science…
Continuous crossover between insulating ferroelectrics and the polar metals: \textit{Ab initio} calculation of structural phase transitions of LiO ( = Ta, W, Re, Os)
Ryota Masuki, Takuya Nomoto, Ryotaro Arita +1
Inspired by the recent discovery of a new polar metal LiReO by K. Murayama, \textit{et al}, we calculate the temperature()-dependent crystal structures of LiO3 with =…
Chemical-substitution-driven giant anomalous Hall and Nernst effects in magnetic cubic Heusler compounds
Guangzong Xing, Keisuke Masuda, Terumasa Tadano +1
Chemical substitution efficiently optimizes the physical properties of Heusler compounds, especially their anomalous transport properties, including anomalous Hall conductivity (AH…
First-principles prediction of phase transition of YCo from self-consistent phonon calculations
Guangzong Xing, Yoshio Miura, Terumasa Tadano
Recent theoretical study has shown that the hexagonal YCo is dynamically unstable and distorts into a stable orthorhombic structure. In this study, we show theoretically that t…
Full optimization of quasiharmonic free energy with anharmonic lattice model: Application to thermal expansion and pyroelectricity of wurtzite GaN and ZnO
Ryota Masuki, Takuya Nomoto, Ryotaro Arita +1
We present a theory and a calculation scheme of structural optimization at finite temperatures within the quasiharmonic approximation (QHA). The theory is based on an efficient sch…
Implementation strategies in phonopy and phono3py
Atsushi Togo, Laurent Chaput, Terumasa Tadano +1
Scientific simulation codes are public property sustained by the community. Modern technology allows anyone to join scientific software projects, from anywhere, remotely via the in…
Limits of the phonon quasi-particle picture at the cubic-to-tetragonal phase transition in halide perovskites
Erik Fransson, Petter Rosander, Fredrik Eriksson +3
The soft modes associated with continuous-order phase transitions are associated with strong anharmonicity. This leads to the overdamped limit where the phonon quasi-particle pictu…
Lattice dielectric properties of rutile : First-principles anharmonic self-consistent phonon study
Tomohito Amano, Tamio Yamazaki, Ryosuke Akashi +2
We calculate the lattice dielectric function of strongly anharmonic rutile from ab initio anharmonic lattice dynamics methods. Since an accurate calculation of the…
Terahertz electric-field driven dynamical multiferroicity in SrTiO
M. Basini, M. Pancaldi, B. Wehinger +5
The emergence of collective order in matter is among the most fundamental and intriguing phenomena in physics. In recent years, the ultrafast dynamical control and creation of nove…
material design of Ag-based oxides for high- superconductor
Motoaki Hirayama, Michael Thobias Schmid, Terumasa Tadano +2
We propose silver-based oxides with layered perovskite structure as candidates of exhibiting intriguing feature of strongly correlated electrons. The compounds show unique covalenc…
Ab initio structural optimization at finite temperatures based on anharmonic phonon theory: Application to the structural phase transitions of BaTiO
Ryota Masuki, Takuya Nomoto, Ryotaro Arita +1
We formulate a first-principle scheme for structural optimization at finite temperature () based on the self-consistent phonon (SCP) theory, which accurately takes into account…
LO-mode phonon of KCl and NaCl at 300 K by inelastic X ray scattering measurements and first principles calculations
Atsushi Togo, Hiroyuki Hayashi, Terumasa Tadano +2
Longitudinal-optical (LO) mode phonon branches of KCl and NaCl were measured using inelastic X-ray scattering (IXS) at 300 K and calculated by the first-principles phonon calculati…
Lattice dynamics and its effects on magnetocrystalline anisotropy energy of pristine and hole-doped YCo from first principles
Guangzong Xing, Yoshio Miura, Terumasa Tadano
We study the lattice dynamics effects on the phase stability and magnetocrystalline anisotropy (MCA) energy of CaCu-type YCo at finite temperatures using first-principles c…
Descriptors of intrinsic hydrodynamic thermal transport: screening a phonon database in a machine learning approach
Pol Torres, Stephen Wu, Shenghong Ju +4
Machine learning techniques are used to explore the intrinsic origins of the hydrodynamic thermal transport and to find new materials interesting for science and engineering. The h…
Anharmonic Grüneisen theory based on self-consistent phonon theory: Impact of phonon-phonon interaction neglected in the quasiharmonic theory
Ryota Masuki, Takuya Nomoto, Ryotaro Arita +1
We formulate a theory of thermal expansion based on the self-consistent phonon (SCP) theory, which nonperturbatively considers the anharmonic effect. We show that the Grünseisen fo…