相关论文: Electronic structure of CrN: A comparison between …
We investigate the detailed electronic structure of PrCoO$_3$ and its temperature evolution using state-of-the-art photoemission spectroscopy and ab initio band structure calculations. We observe that in addition to the correlation effect,…
The electronic structure of Pr$_{1-x}$Ca$_x$MnO$_3$ has been investigated using a combination of first-principles calculations, X-ray photoelectron spectroscopy (XPS), X-ray absorption spectroscopy (XAS), electron-energy loss spectroscopy…
In this work we present a comparative investigation of the electronic structures of NbO$_2$ and VO$_2$ obtained within the combination of density functional theory and cluster-dynamical mean field theory calculations. We investigate the…
On the basis of density functional theory electronic band structure calculations using the augmented spherical wave method, the electronic and magnetic properties of the orthorhombic and tetragonal phases of Ca3Mn2O7 were investigated and…
The results of first-principles electronic structure calculations for the nitrogen-rich nickel nitrides $ {\rm NiN} $ and $ {\rm Ni_2N} $ are presented. The calculations are based on density functional theory and used the generalized…
Recently, there has been a growing interest in altermagnetism, a novel form of magnetism, characterized by unique spin-splitting even in the absence of both net magnetic moments and spin-orbit coupling. Despite numerous theoretical…
The electronic structure and magnetic properties of CrSb$_2$ have been investigated by ab-initio calculations with an emphasis on the role of the magnetic structure for the ground state. The influence of correlation effects has been…
A numerical method for calculation of the electronic structure of transition metal impurities in semiconductors based on the Green function technique is developed. The electronic structure of 3d impurity is calculated within the LDA+U…
We propose a Chern insulator in a two-dimensional electron system with Dresselhaus spin-orbit coupling, ferromagnetism, and spin-dependent effective mass. The analytically-obtained topological phase diagrams show the topological phase…
We report ab initio calculations of the electronic band structure and the phonon dispersion relations of the zincblende-type mercury chalcogenides (beta-HgS, HgSe, and HgTe). The latter have been used to evaluate the temperature dependence…
The electronic structure of the ferromagnetic material CeRh$_{3}$B$_{2}$ is studied by means of first-principles calculations with an emphasis on the treatment of localized $4f$ states around Ce. Via the construction of an effective spin…
We present a first principles supercell methodology for the calculation of exchange interactions of magnetic materials with arbitrary degrees of structural and chemical disorder in their high temperature paramagnetic state. It is based on a…
In this communication, we report a theoretical attempt to understand the involvement of electronic structure in determination of optical and thermal properties of C$_{17}$Ge germagraphene, a buckled two dimensional material. The structure…
A scheme to calculate the electronic structure of systems having a spiral magnetic structure is presented. The approach is based on the KKR (Korringa-Kohn-Rostoker) Green's function formalism which allows in combination with CPA (Coherent…
We discuss a general approach to a realistic theory of the electronic structure in materials containing correlated d- or f- electrons. The main feature of this approach is the taking into account the energy dependence of the electron…
We present a theoretical study of the structural and electronic properties of graphene monolayer functionalized with boron and nitrogen atoms substituting carbon atoms. Our study is based on the ab initio calculations in the framework of…
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…
In order to investigate the phase stability of equiatomic FeN compounds and the structure-dependent magnetic properties, the electronic structure and total energy of FeN with NaCl, ZnS and CsCl structures and various magnetic configurations…
Altermagnets exhibit spin-split electronic bands like ferromagnets, yet they are magnetically compensated like collinear antiferromagnets. Altermagnets thus combine the benefits of ferromagnets and antiferromagnets, opening routes to…
Hybrid structures synthesized from different materials have attracted considerable attention because they may allow not only combination of the functionalities of the individual constituents but also mutual control of their properties. To…