相关论文: Electronic properties of magnetic semiconductor $\…

We present a study of the electronic structure and magnetism of Co$_2$MnAl, CoMnVAl and their heterostructure. We employ a combination of density-functional theory and dynamical mean-field theory (DFT+DMFT). We find that Co$_2$MnAl is a…

We report the electronic structure of monoclinic CuO as obtained from first principles calculations utilizing density functional theory plus effective Coulomb interaction (DFT + U) method. In contrast to standard DFT calculations taking…

Ferromagnetic insulators (FM-Is) are the materials of interest for new generation quantum electronic applications. Here, we have investigated the physical observables depicting FM-I ground states in epitaxial Sm$ _{2} $NiMnO$ _{6} $ (SNMO)…

A review of new developments in theoretical and experimental electronic structure investigations of half-metallic ferromagnets (HMF) is presented. Being semiconductors for one spin projection and metals for another ones, these substances…

The half-Heusler compound CuMnSb, the first antiferromagnet (AFM) in the Mn-based class of Heuslers and half-Heuslers that contains several conventional and half metallic ferromagnets, shows a peculiar stability of its magnetic order in…

We have studied in details the electronic structure and magnetism in M (Mn and Cr) doped semiconducting half-Heusler compounds FeVSb, CoTiSb and NiTiSn (XM$_{x}$Y$_{1-x}$Z) in a wide concentration range using local-spin density functional…

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…

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…

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…

We study the magnetic phases of two coupled two-dimensional electron gases in order to determine under what circumstances these phases may occur in real semiconductor quantum wells and what the experimental properties of the broken-symmetry…

We propose and investigate the properties of a digital ferromagnetic heterostructure (DFH) consisting of a $\delta$-doped layer of Mn in Si, using \textit{ab initio} electronic-structure methods. We find that (i) ferromagnetic order of the…

A two-dimensional double-metal oxide MnCoO4 was predicted to be an intrinsic ferromagnetic semiconductor by using density functional theory. The low cleavage energy 0.36 Jm-2, which is similar to that of graphene, indicates that it can be…

First principles density functional calculations of the electronic and magnetic properties of spinel-structure LiV$_{2}$O$_{4}$ have been performed using the full potential linearized augmented planewave method. The calculations show that…

We have investigated electronic energy band structures and partial density of states of intermetallic compounds $\textit{viz.}$ CrSi, MnSi, FeSi and CoSi, by using density functional theory (DFT). CrSi \& MnSi, FeSi and CoSi have metallic,…

Low-dimensional electron systems often show a delicate interplay between electron-phonon and electron-electron interactions, giving rise to interesting quantum phases such as the charge density wave (CDW) and magnetism. Using the…

We have investigated the electronic structure and the Fermi surface of SnO using density functional theory (DFT) calculations within recently proposed exchange-correlation potential (PBE+mBJ) at ambient conditions and high pressures up to…

For spintronics applications, it is highly desirable to realize highly-spin-polarized two-dimensional (2D) electron systems in electrically-controllable epitaxial ultrathin films on semiconductor substrates. Through systematic…

Antiferromagnetic spintronics is an on-going growing field of research. Employing both standard density functional theory and the $GW$ approximation within the framework of the FLAPW method, we study the electronic and magnetic properties…

By means of first-principles density-functional theory (DFT) calculations, we perform a comparative analysis of the electronic and magnetic properties of transition metal-doped TiO$_2$. The electronic band gaps of Ti$_x$M$_{1-x}$O$_2$,…

In search of the ferromagnetic insulators for spintronic device applications, we have studied the electronic, optical, and magnetic properties ofLa2CrNiO6(LCNO) using the first principle density functional theory (DFT)and monte carlo…