Results 121 to 130 of about 108,889 (317)
Switchable Magnonic Crystals Based on Spin Crossover/CrSBr Heterostructures
Advanced Materials, EarlyView.Multiscale modeling is employed to investigate the functionality of a light‐controlled, tunable magnonic crystal based on spin‐crossover Fe‐pz molecules integrated with a monolayer of CrSBr. Ab initio simulations confirm that the molecules remain functional on the CrSBr surface, while a semiclassical elastic model demonstrates that light‐induced ...
Andrei Shumilin +4 more
wiley +1 more source
Ab-initio phonon calculation for Na2PSe3 / Cmce (64) / materials id 567228 [PDF]
Ab-initio phonon calculation for Na2PSe3 / Cmce (64) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon raw data are presented.
Atsushi Togo
core
Advanced Materials, EarlyView.A giant insulator to metal transition and emergent superparamagnetism are revealed by nanoparticle exsolution in non‐stoichiometric titanate perovskite thin films. By combining transport, synchrotron spectroscopy, and first‐principles calculations, this work reveals how defect reconfiguration and lattice reconstruction fundamentally reshape electronic ...
Sungil Kim +11 more
wiley +1 more source
Ab-initio phonon calculation for SrCa2I6 / P4_2/mnm (136) / materials id 755684 [PDF]
Ab-initio phonon calculation for SrCa2I6 / P4_2/mnm (136) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon raw data are presented.
Atsushi Togo
core
Advances in Magnesium‐Based Thermoelectrics: A Critical Review
Advanced Materials, EarlyView.Magnesium‐based thermoelectric materials have emerged as promising candidates for low‐to‐mid‐temperature energy conversion due to their abundance, low cost, and competitive performance. This review summarizes recent advances in Mg3X2, MgAgSb, and Mg2X systems, covering transport mechanisms, fabrication strategies, stability challenges, and device ...
Li‐Min Zhang +5 more
wiley +1 more source
Ab-initio phonon calculation for LaOF / P4/nmm (129) / materials id 7100 [PDF]
Ab-initio phonon calculation for LaOF / P4/nmm (129) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon raw data are presented.
Atsushi Togo
core
Tailoring Phonon‐Driven Responses in α‐MoO3 through Isotopic Enrichment
Advanced Materials, EarlyView.ABSTRACT The implementation of polaritonic materials into nanoscale devices requires selective tuning of parameters to realize desired spectral or thermal responses. One robust material, α‐MoO3, an orthorhombic crystal boasting three distinct phonon dispersions, provides three polaritonic dispersions of hyperbolic phonon polaritons (HPhPs) across the ...
Thiago S. Arnaud +31 more
wiley +1 more source
Ab-initio phonon calculation for Li2Mg3Ti6O16 / P2_1 (4) / materials id 758770 [PDF]
Ab-initio phonon calculation for Li2Mg3Ti6O16 / P2_1 (4) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon raw data are presented.
Atsushi Togo
core
Advanced Materials, EarlyView.In this work, a synergistic strategy introduces interfacial acid sites, oxygen vacancies, and built‐in electric field into ZnSe/ZnO heterojunction to optimize its electronic structure and electrode micro‐environment. This overcomes sluggish oxygen reduction reaction kinetics and low H2O2 selectivity, achieving record H2O2 productivity (754.4 M gcat−1 ...
Lijun Yang +8 more
wiley +1 more source
Ab-initio phonon calculation for K2NaTlF6 / Fm-3m (225) / materials id 13798 [PDF]
Ab-initio phonon calculation for K2NaTlF6 / Fm-3m (225) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon raw data are presented.
Atsushi Togo
core