Ab-initio phonon calculation for Mg2BO3F / Pnma (62) / materials id 7995
Ab-initio phonon calculation for Mg2BO3F / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon raw data are presented.
Atsushi Togo
core
Halide Perovskite: A Rich Source of Thermal Insulator
Advanced Science, EarlyView.Halide perovskites exhibit ultralow thermal conductivity driven by intrinsic lattice softness and strong anharmonicity, falling below conventional defect‐engineering limits. Weak metavalent bonding, A‐site rattling, and dynamic octahedral tilting drive phonon scattering to the Ioffe–Regel limit, where wave‐like tunneling replaces particle‐like ...
Haolin Ye +3 more
wiley +1 more source
Designing Ambient Pressure Superconductivity in Li-Mg-Based Hydrides via Transition-Metal Modulation: From Quaternary to Quinary Systems. [PDF]
Materials (Basel)Wang X, Wei Q, Luo J, Zhang M.
europepmc +1 more source
Ab-initio phonon calculation for Ca2BiAsO6 / Cmc2_1 (36) / materials id 557070
Ab-initio phonon calculation for Ca2BiAsO6 / Cmc2_1 (36) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon raw data are presented.
Atsushi Togo
core
Plaid‐Like Spin Splitting and Chirality of Magnon Bands in Antiferromagnetic MnTe2
Advanced Science, EarlyView.Helicity‐ and angle‐resolved Raman spectroscopy reveals chiral magnons in the non‐coplanar antiferromagnet MnTe 2. Combined with first‐principles calculations and spin‐wave theory, the results establish its altermagnetic character through circular Raman dichroism, reduced rotational symmetry, and a distinctive plaid‐like momentum‐space magnon spin ...
Dirk Wulferding +10 more
wiley +1 more source
Pressure- and temperature-driven local structural stability and 5f/d hybridization in a metastable U-5.28 wt% Nb alloy. [PDF]
RSC AdvYao R +6 more
europepmc +1 more source
Ab-initio phonon calculation for K2O2 / Cmce (64) / materials id 2672
Ab-initio phonon calculation for K2O2 / Cmce (64) 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
Relaxor Ferroelectricity Enables Enhanced Thermoelectric Performance in In2Se3‐Alloyed GeTe
Advanced Science, EarlyView.A non‐equimolar In3+/Se2− alloying strategy creates Ge vacancies in GeTe, inducing relaxor ferroelectricity that broadens the low thermal conductivity window. Simultaneously, cubic phase stabilization broadens optimal electrical transport, achieving an average zT > 1.0 over 330–625 K.
Yuting Zhang +5 more
wiley +1 more source
Far-Infrared Hyperbolic Phonon-Polaritons in Zirconium Disulfide. [PDF]
Adv MaterSaha S +7 more
europepmc +1 more source
Ab-initio phonon calculation for ZrP2S7 / Fddd (70) / materials id 31014
Ab-initio phonon calculation for ZrP2S7 / Fddd (70) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon raw data are presented.
Atsushi Togo
core