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

We have performed first-principle calculations of the electronic structure and exchange couplings for the nanotube compound Na$_{2}$V$_{3}$O$_{7}$ using the LDA+U approach. Our results show that while the intra-ring exchange interactions…

Studies of the structural, electronic, and optical characteristics of the interfaces between graphene and ZnO polar surfaces is carried out using first-principles simulations. At the interface, a strong van der Waals force is present, and…

Heterostructuring provides different ways to manipulate the orbital degrees of freedom and to tailor orbital occupations in transition metal oxides. However, the reliable prediction of these modifications remains a challenge. Here, we…

In order to promote our basic understanding on the Kondo behavior recently observed in europium compounds, we analyze an impurity Anderson model with seven $f$ electrons at an impurity site by employing a numerical renormalization group…

The interaction of solid-state electronic spins with deformations of their host crystal is an important ingredient in many experiments realizing quantum information processing schemes. Here, we theoretically characterize that interaction…

We report on a theoretical study of the electronic structures of the [111]-oriented, free-standing, zincblende InAs and InP nanowires with hexagonal cross sections by means of an atomistic $sp^{3}s^{*} $, spin-orbit interaction included,…

This study explores the structural stability, elastic, mechanical, electronic, thermophysical, magnetic, optical and lattice dynamic properties of VPdZ (Z= Ge, Sn) half Heusler alloys using density functional theory. The alloys show…

This review discusses the multifaceted electronic properties of spinel oxides with a particular focus on Lithium Vanadate (LiV2O4), Lithium Titanate (LiTi2O4), and Magnesium Titanate (MgTi2O4). We selected LiTi2O4, LiV2O4, and MgTi2O4…

The design of novel cathode materials for Li-ion batteries would greatly benefit from accurate first-principles predictions of structural, electronic, and magnetic properties as well as intercalation voltages in compounds containing…

We calculate the properties of the 4$d$ ferromagnet SrRuO$_3$ in bulk and thin film form with the aim of understanding the experimentally observed metal to insulator transition at reduced thickness. Although the spatial extent of the 4$d$…

Direct bandgap bulk materials are very important for the optical applications. It is therefore important to predict new materials with the desired properties. In the present work, density functional theory is applied to study different…

The electronic band structure of CeAgSb$_{2}$ has been calculated using the self-consistent full potential nonorthogonal local orbital minimum basis scheme based on the density functional theory. We investigated the electronic structure…

The structural and electronic properties of cubic GaN are studied within the local density approximation by the full-potential linear muffin-tin orbitals method. The Ga $3d$ electrons are treated as band states, and no shape approximation…

Rapid progress in valleytronics and spintronics is limited by the scarcity of two-dimensional materials that simultaneously provide robust valley splitting and strong spin selectivity. Here we showed that a van der Waals heterostructure…

We study the nature of spin excitations of individual transition metal atoms (Ti, V, Cr, Mn, Fe, Co and Ni) deposited on a Cu$_2$N/Cu(100) surface using both spin-polarized density functional theory (DFT) and exact diagonalization of an…

A structural model of hydrogenated amorphous silicon containing an isolated dangling bond is used to investigate the effects of electron interactions on the electronic level splittings, localization of charge and spin, and fluctuations in…

We present a unique study of the frustrated spinel MgV2O4 which possesses highly coupled spin, lattice and orbital degrees of freedom. Using large single-crystal and powder samples, we find a distortion from spinel at room temperature…

We present our theoretical results on the mechanism of two transitions in vanadium spinel oxides $A$V$_2$O$_4$ ($A$=Zn, Mg, or Cd) in which magnetic V cations constitute a geometrically-frustrated pyrochlore structure. We have derived an…

Using a combination of density functional theory (DFT) and spin-wave theory methods, we investigate the magnetic interactions and spin excitations in semiconducting VI$_3$. Exchange parameters of monolayer, bilayer, and bulk forms are…

The electronic structure of the VAs compound in the zinc-blende structure is investigated using a combined density-functional and dynamical mean-field theory approach. Contrary to predictions of a ferromagnetic semiconducting ground state…