Article-Journal

Lattice dynamics and its effects on magnetocrystalline anisotropy energy of pristine and hole-doped YCo$_5$ from first principles
We study the lattice dynamics effects on the phase stability and magnetocrystalline anisotropy (MCA) energy of CaCu5-type YCo5 at …
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Anharmonic Grüneisen theory based on self-consistent phonon theory: Impact of phonon-phonon interactions neglected in the quasiharmonic theory
We formulate a theory of thermal expansion based on the self-consistent phonon (SCP) theory, which nonperturbatively considers the …
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Descriptors of intrinsic hydrodynamic thermal transport: screening a phonon database in a machine learning approach
Machine learning techniques are used to explore the intrinsic origins of the hydrodynamic thermal transport and to find new materials …
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Breaking of Thermopower-Conductivity Trade-Off in LaTiO$_3$ Film around Mott Insulator to Metal Transition
Introducing artificial strain in epitaxial thin films is an effective strategy to alter electronic structures of transition metal …
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Crucial role of interfacial $s−d$ exchange interaction in the temperature dependence of tunnel magnetoresistance
The tunnel magnetoresistance (TMR) is one of the most important spintronic phenomena but its reduction at finite temperature is a …
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Large phonon drag thermopower boosted by massive electrons and phonon leaking in LaAlO$_3$/LaNiO$_3$/LaAlO$_3$ heterostructure
An unusually large thermopower (S) enhancement is induced by heterostructuring thin films of the strongly correlated electron oxide …
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Anharmonic organic cation vibrations in the hybrid lead halide perovskite CH$_3$NH$_3$PbI$_3$
Ultrafast vibrational dynamics of inorganic-organic hybrid lead halide perovskite CH3NH3PbI3 in the room-temperature tetragonal phase …
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Lattice dynamics effects on finite-temperature stability of $R_{1−x}$Fe$_x$ ($R$ = Y, Ce, Nd, Sm, and Dy) alloys from first principles
We report the effects of lattice dynamics on the thermodynamic stability of binary R 1−x Fe x (0 < x < 1) compounds (R: …
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Luminescence fine structures in single lead Halide perovskite nanocrystals: Size dependence of the exciton--phonon coupling
Lead halide perovskite nanocrystals (NCs) have superior photoluminescence (PL) properties, such as high PL quantum yields and wide PL …
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Ab initio derivation of low-energy Hamiltonians for systems with strong spin-orbit interaction: Application to Ca5Ir3O12
We present an ab initio derivation method for effective low-energy Hamiltonians of material with strong spin-orbit interactions. The …
Cite Journal link arXiv