相关论文: Weakly spin-dependent band structures of antiferro…

We present results based on local spin density calculations of a computational search for half-metallic (HM) antiferromagnetic (AFM) materials within the class of double perovskite structure oxides LaM'M''O3 that incorporate open shell 3d…

We use density functional theory (DFT) calculations to study the lattice vibrations and electronic properties of the correlated metal LaNiO$_3$. To characterize the rhombohedral to cubic structural phase transition of perovskite LaNiO$_3$,…

Magnetic and electronic structures in LaFeAsO in the single-stripe-type antiferromagnetic (AFM) phase are studied using first-principles density-functional calculations including the spin-orbit interaction. We show that the longitudinal…

Theoretical DFT calculations using GGA+U and HSE06 frameworks enabled vibrational mode assignment and partial (atomic) phonon DOS determination in KAgF3 perovskite, a low-dimensional magnetic fluoroargentate(II). Twelve bands in the spectra…

High-resolution angle- and spin-resolved photoemission spectroscopy (ARPES) of the triple-layered ruthenate Sr$_4$Ru$_3$O$_{10}$ reveals features of the electronic structure that extend our understanding of the layered strontium ruthenates.…

{\it Ab-initio} studies of the stability of orbital ordering, its coupling to magnetic structure and its possible origins (electron-phonon and/or electron-electron interactions) are reported for two perovskite systems, LaMnO$_3$ and…

We investigated complex magnetic properties of multifunctional LaCrO3-LaFeO3 system. The magnetic measurements substantiate the presence of competing complex magnetic ordering against temperature, showing paramagnetic to ferrimagnetic…

The electronic and magnetic properties of the delafossite CuFeO2 are investigated by means of electronic structure calculations. They are performed using density functional theory in the generalized gradient approximation as well as the new…

Based on the theoretical exploration of electronic structures, we propose that the ordered double perovskites LaAVRuO$_6$ and LaVO$_3$/ARuO$_3$ (001) superlattice (A = Ca, Sr and Ba) are strong candidates for half-metallic (HM)…

LaMn$_7$O$_{12}$, a quadruple perovskite oxide (AA'$_3$B$_4$O$_{12}$-type), has attracted attention for its notable bifunctional activity in oxygen evolution and reduction reactions. Here, we systematically investigate the magnetic phase…

Spin-phonon coupling effects, as reflected in phonon frequency shifts between ferromagnetic (FM) and G-type antiferromagnetic (AFM) configurations in cubic CaMnO$_3$, SrMnO$_3$, BaMnO$_3$, LaCrO$_3$, LaFeO$_3$ and La$_2$(CrFe)O$_6$, are…

First principles calculations were performed to study the ground state electronic properties of BaFeO3 (BFO) within the density functional theory (DFT). Adopting generalized gradient approximation (GGA) exchange and correlation functional…

Cubic perovskite-structure ABO$_3$ and A$_{1-x}$A$^{\prime}$$_x$BO$_3$-type oxides have been investigated extensively while their hexagonal-structure versions have received minimal attention, even though they are multiferroic and can form…

Temperature dependent magnetization study on single phase orthorhombic Ruddlesden-Popper manganite Ca3Mn2O7 evidences antiferromagnetic (AFM) ordering below 123K. Field-dependent magnetization M(H) depicts off-centered hysteretic loops…

We performed in-situ angle-resolved photoemission spectroscopy (ARPES) and spin-resolved ARPES (SARPES) experiments to investigate the relationship between electronic band structures and ferromagnetism in SrRuO$_3$ (SRO) thin films. Our…

The electronic band structures of the LaOFeP superconductor have been calculated theoretically by the first principles method and measured experimentally by electron energy loss spectroscopy. The calculations indicate that the Fe atom in…

We clarify the macroscopic symmetry and microscopic model-parameter conditions for emergence of spin-split electronic band structure in collinear antiferromagnets without atomic spin-orbit coupling. By using the microscopic multipole…

We present a systematic study of quantum fluctuations in the C-type and A-type antiferromagnetic (AF) phases in cubic lattices and in bilayer systems. Using the linear spin-wave theory, we show that the spin stiffness and the quantum…

Crystal and magnetic structures of the high-pressure stabilized perovskite phase of TlMnO3 have been studied by neutron powder diffraction. The crystal structure involves two types of primary structural distortions: a+b-b-octahedral tilting…

Polarized Neutron Reflectometry and magnetometry measurements have been used to obtain a comprehensive picture of the magnetic structure of a series of La{2/3}Sr{1/3}MnO{3}/Pr{2/3}Ca{1/3}MnO{3} (LSMO/PCMO) superlattices, with varying…