相关论文: Electronic structure study of vanadium spinels by …

The diamond and zinc-blende semiconductors are well-known and have been widely studied for decades. Yet, their electronic structure still surprises with unexpected topological properties of the valence bands. In this joint theoretical and…

In the present work, we have tried to investigate the importance of electronic correlation on transport properties and phononic states of Vanadium (V). The temperature-dependent electrical resistivity ($\rho$) and electronic part of thermal…

Charge density functional plus $U$ calculations are carried out to examine the validity of molecular $J_\text{eff}$=1/2 and 3/2 state in lacunar spinel GaM$_4$X$_8$ (M = Nb, Mo, Ta, and W). With LDA (spin-unpolarized local density…

This work reports an electronic and micro-structural study of an appealing system for optoelectronics: tungsten disulphide WS$_2$ on epitaxial graphene (EG) on SiC(0001). The WS$_2$ is grown via chemical vapor deposition (CVD) onto the EG.…

Using density functional theory, we have investigated the structural, electronic and magnetic properties of infinitely periodic organometallic vanadium-anthracene ($[V_2Ant]_\infinity)$ and $[V_4(BNAnt)_2]_\infinity$(where BNAnt is B-N…

Van de Waals heterostructures (VDWH) is an emerging strategy to engineer the electronic properties of two-dimensional (2D) material systems. Motivated by the recent discovery of MoSi$_2$N$_4$ - a synthetic septuple-layered 2D semiconductor…

The results of first principles electronic structure calculations for the metallic rutile and the insulating monoclinic M1 phase of vanadium dioxide are presented. In addition, the insulating M2 phase is investigated for the first time. The…

Stanene is a two-dimensional (2D) buckled honeycomb structure which has been studied recently owing to its promising electronic properties for potential electronic and spintronic applications in nanodevices. In this article, we present a…

We present our theoretical and numerical results on thermodynamic properties and the microscopic mechanism of two successive transitions in vanadium spinel oxides $A$V$_2$O$_4$ ($A$=Zn, Mg, or Cd) obtained by Monte Carlo calculations of an…

We have theoretically studied successive transitions in vanadium spinel oxides with (t_2g)^2 electron configuration. These compounds show a structural transition at ~ 50K and an antiferromagnetic transition at ~ 40K. Since threefold t_2g…

Van der Waals semiconducting magnets exhibit a cornucopia of physical phenomena originating from the interplay of their semiconducting and magnetic properties. However, a comprehensive understanding of how semiconducting processes and…

The kagome metals $A$V$_3$Sb$_5$ ($A=$ K, Cs, Rb) have become a fascinating materials platform following the discovery of many novel quantum states due to the interplay between electronic correlation, topology, and geometry. Understanding…

MgV$_{2}$O$_{4}$ is a spinel based on magnetic V$^{3+}$ ions which host both spin ($S=1$) and orbital ($l_{eff}=1$) moments. Owing to the underlying pyrochlore coordination of the magnetic sites, the spins in MgV$_{2}$O$_{4}$ only…

In this work an overall electronic structure including the position and formation energies of various intrinsic defects are computed for anatase using Density Functional Theory aided by Hubbard correction (DFT+U). The intrinsic point…

The AV_nO_{2n+1} mixed valence compounds (n=1, A=Na) are classified as dimerized layered system with strongly interacting d-electrons of vanadium ions. The derived band gaps, energy dispersion relations and density of electronic states are…

The electronic structure and chemical bonding of wurtzite-GaN investigated by N 1s soft x-ray absorption spectroscopy and N K, Ga M1, and Ga M2,3 emission spectroscopy is compared to that of pure Ga. The measurements are interpreted by…

Coupling graphene's excellent electron and spin transport properties with higher spin-orbit coupling material allows tackling the hurdle of spin manipulation in graphene, due to the proximity to van-der-Waals layers. Here we use magneto…

We investigated CeNi9In2 compound, which has been considered as a mixed valence (MV) system. Electrical resistivity vs. temperature variation was analysed in terms of the model proposed by Freimuth for systems with unstable 4f shell. At low…

The electronic structure and magnetic properties of LiFeAs and FeSe have been studied using hybrid exchange density functional theory. The total energies for a unit cell in LiFeAs and FeSe with different spin states including non-magnetic…

Lacunar spinels with a chemical formula of $AM_4X_8$ form a populous family of narrow-gap semiconductors, which offer a fertile ground to explore correlation and quantum phenomena, including transition between Mott and spin-orbit insulator…