Ab-initio phonon calculation for RbPbF3 / Cc (9) / materials id 674508
Ab-initio phonon calculation for RbPbF3 / Cc (9) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon raw data are presented.
Atsushi Togo
core
Diverse Landscape of Tunable Magnetic, Topological, and Ferroelectric States in 2D Ti3Se3Te2
Advanced Science, EarlyView.Ti3Se3Te2 emerges as a multifunctional 2D van der Waals platform. The monolayer is a dynamically stable ferromagnetic quantum anomalous Hall insulator. In bilayers, two stacking configurations yield distinct phases: AA‐stacking hosts an altermagnetic quantum spin Hall insulator, while AA′‐stacking exhibits three‐state in‐plane ferroelectricity ...
Jiangtao Yu +5 more
wiley +1 more source
Hybrid density functional study of strain-engineered III-V semiconductors and monolayer InSe. [PDF]
RSC AdvAhmed MT +8 more
europepmc +1 more source
Ab-initio phonon calculation for Al3Pb5F19 / I4cm (108) / materials id 541732
Ab-initio phonon calculation for Al3Pb5F19 / I4cm (108) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon raw data are presented.
Atsushi Togo
core
Broadening Hard‐Magnet Discovery Beyond Symmetry Constraints via Unified Effective Anisotropy
Advanced Science, EarlyView.A unified effective‐anisotropy descriptor (Keff) extends hard‐magnet screening across all seven crystal systems, beyond the uniaxial restriction of conventional searches. Machine‐learning screening of 9320 known ferromagnets and diffusion‐model generation together yield 38 rare‐earth‐free or ‐lean candidates with DFT‐validated magnetic hardness (κ > 1),
Hojae Kim +5 more
wiley +1 more source
Coherent terahertz magnon-phonon three-wave mixing in a layered antiferromagnet. [PDF]
Nat CommunLi L +11 more
europepmc +1 more source
Ab-initio phonon calculation for KTlO / C2/m (12) / materials id 27716
Ab-initio phonon calculation for KTlO / C2/m (12) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon raw data are presented. The initial crystal structure used to perform phonon calculation is obtained from the Materials
Atsushi Togo
core
Superatom Distortion Induces Triferroicity and Spin Splitting in Two‐Dimensional Antiferromagnets
Advanced Science, EarlyView.The incorporation of superatoms into a 2D square lattice induces symmetry breaking, thereby enabling concurrent coupling among magnetism, ferroelectricity, and ferroelasticity. This strategy achieves triferroic behavior—characterized by spin‐split antiferromagnetic ground states—and offers a viable pathway toward energy‐efficient spintronic devices ...
Zhen Gao +6 more
wiley +1 more source
Ab-initio phonon calculation for Ta2ZnO6 / Pbcn (60) / materials id 17765
Ab-initio phonon calculation for Ta2ZnO6 / Pbcn (60) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon raw data are presented.
Atsushi Togo
core
Understanding and Designing Phase Change Materials: Insights From Atom Probe Tomography
Advanced Science, EarlyView.Atom probe tomography can distinguish metallic, covalent, and metavalent bonds based upon their bond rupture; in particular, the probability to form more than one ion (PME) in laser‐assisted field evaporation. These findings open new avenues in understanding and designing phase change materials (PCMs) since they allow quantification of bonds in solids ...
Jan Köttgen +3 more
wiley +1 more source