相关论文: Electronic structure study of vanadium spinels by …
Appropriate consideration of the electron correlation is essential to reproduce the intriguing metal-insulator transition accompanying the Peierls-type structural transition in VO$_2$. In the density functional theory-based approach, this…
Measurements of the static magnetic susceptibility and of the nuclear magnetic resonance of multiwalled vanadium-oxide nanotubes are reported. In this nanoscale magnet the structural low-dimensionality and mixed valency of vanadium ions…
We study magnetic excitations in vanadium spinel oxides AV$_2$O$_4$ (A=Zn, Mg, Cd) using two models: first one is a superexchange model for vanadium S=1 spins, second one includes in addition spin-orbit coupling, and crystal anisotropy. We…
The layered transition metal dichalcogenide vanadium disulfide (VS$_2$), which nominally has one electron in the $3d$ shell, is potent for strong correlation physics and is possibly another realization of an effective one-band model beyond…
We report the crystal growth, structure, physical properties, and first-principles calculations of a vanadium-based oxytelluride Cs$_{1-\delta}$V$_2$Te$_2$O. The material possesses two-dimensional V$_2$O square nets sandwiched by tellurium…
We present the results of band structure calculations for ACr2X4 (A=Zn, Cd, Hg and X=O, S, Se) spinels. Effective exchange coupling constants between Cr spins are determined by fitting the energy of spin spirals to a classical Heisenberg…
Based on density functional calculation with LDA+U method, we propose that hypothetical Osmium compounds such as CaOs2O4 and SrOs2O4 can be stabilized in the geometrically frustrated spinel crystal structure. They also show some exotic…
Mn$_3$O$_4$ is a spin frustrated magnet that adopts a tetragonally distorted spinel structure at ambient conditions and a CaMn$_2$O$_4$-type postspinel structure at high pressure. We conducted both optical measurements and \emph{ab}…
We study the electronic properties of the heterobilayer of vanadium and iron oxychlorides, VOCl and FeOCl, two layered air stable van der Waals insulating oxides with different types of antiferromagnetic order in bulk: VOCl monolayers are…
Electronic structure of V$_{15}$ magnetic molecules (K$_6$ [V$_{15}$ As$_6$ O$_{42}$ (H$_2$O)] \cdot 8H$_2$O)$ has been studied using LSDA+U band structure calculations, and measurements of X-ray photoelectron (valence band, core levels)…
The electronic structure of fluorite crystals are studied by means of density functional theory within the local density approximation for the exchange correlation energy. The ground-state electronic properties, which have been calculated…
Cerium, in which the 4$f$ valence electrons live at the brink between localized and itinerant characters, exhibits varying crystal structures and therefore anomalous physical properties with respect to temperature and pressure.…
The AV3Sb5 (A = K, Rb, Cs) kagome materials host an interplay of emergent phenomena including superconductivity, charge density wave states, and non-trivial electronic structure topology. The band structures of these materials exhibit a…
The materials with spin-polarized electronic states have attracted a huge amount of interest due to their potential applications in spintronics. Based on first-principles calculations, we study the electronic characteristics of a series of…
We investigated the effect of spin polarization on the structural properties and gradient of electric field (EFG) on Sn, In, and Cd impurity in RSn$_3$ (R=Sm, Eu, Gd) and RIn$_3$ (R=Tm, Yb, Lu) compounds. The calculations were performed…
We present a theoretical study using density functional calculations of the structural, electronic and magnetic properties of 3d transition metal, noble metal and Zn atoms interacting with carbon monovacancies in graphene. We pay special…
The work function is the parameter of greatest interest in many technological applications involving charge exchange mechanisms at the interface. The possibility to produce samples with a controlled work function is then particularly…
The electronic structure of the corundum-type transition-metal oxides V2O3 and Ti2O3 is studied by means of the augmented spherical wave method, based on density-functional theory and the local density approximation. Comparing the results…
We carry out a systematic study of the electronic and magnetic structure of the ambient-pressure bilayer La$_3$Ni$_2$O$_7$. Employing the hybrid exchange-correlation functional, we show that the exchange-correlation pushes the bonding…
The electronic band structures of orthorhombic (oP28) and monoclinic (mC28) MnSb_2S_4 were investigated with ab initio calculations in the local spin density approximation (LSDA) to the density functional theory (DFT). An analysis of the…