相关论文: Stabilizing intrinsic defects in SnO$_{2}$

We have calculated the chemical trend of magnetic exchange parameters ($J_{dd}$, $N \alpha$, and $N \beta$) of Zn-based II-VI semiconductors ZnA (A=O, S, Se, and Te) doped with Co or Mn. We show that a proper treatment of electron…

We study magnetism in the electron-doped infinite-layer nickelate NdNiO$_2$. We perform an unrestricted Hartree-Fock calculation for a tight-binding model which contains both nickel and neodymium orbitals. We reproduce the self-doping…

To explore the formation of noncollinear magnetic configurations in materials with strongly correlated electrons, we derive a noncollinear LSDA+$U$ model involving only one parameter $U$, as opposed to the difference between the Hubbard and…

SnSe monolayer with orthorhombic Pnma GeS structure is an important two-dimensional (2D) indirect band gap material at room temperature. Based on first-principles density functional theory calculations, we present systematic studies on the…

Topological insulators are characterized by the existence of band inversion and the possibility of the realization of surface states. Doping with a magnetic atom, which is a source of the time-reversal symmetry breaking, can lead to…

Using the ab initio FLAPW-GGA method we examine the electronic and magnetic properties of nitrogen-doped non-magnetic sesquioxide La2O3 emphasizing the role of doping sites in the occurrence of d0-magnetism. We predict the magnetization of…

We study the electronic and magnetic properties of L1$_0$ phase of FeNi, a perspective rare-earth-free permanent magnet, by using a combination of density functional and dynamical mean-field theory. Although L1$_0$ FeNi has a slightly…

We have investigated the magnetic properties of non-doped ZnO nanostructures by using {\it ab initio} total energy calculations. Contrary to many proposals that ferromagnetism in non-doped semiconductors should be induced by intrinsic point…

We have studied the influence of intrinsic and extrinsic defects in the magnetic and electrical transport properties of Co-doped ZnO thin films. X ray absorption measurements show that Co substitute Zn in the ZnO structure and it is in the…

The electronic and magnetic properties of TiO$_2$, TiO$_{1.75}$, TiO$_{1.75}$N$_{0.25}$, and TiO$_{1.75}$F$_{0.25}$ compounds have been studied by using \emph{ab initio} electronic structure calculations. TiO$_2$ is found to evolve from a…

We study a simplified model of the electronic structure of compounds of the type of La$_{1-x}$Sr$_x$MnO$_3$. The model represents each Mn$^{4+}$ ion by a spin S=1/2, on which an electron can be added to produce Mn$^{3+}$. We include two…

We present a comprehensive study of the energetics and magnetic properties of ZnO clusters doped with 3d transition metals (TM) using ab initio density functional calculations in the framework of generalized gradient approximation + Hubbard…

We investigate the electronic structure of (Sr$_{1-x}$La$_x$)$_2$RhO$_4$ using a combination of the density functional and dynamical mean-field theories. Unlike the earlier local density approximation plus Hubbard $U$ (LDA+U) studies, we…

The mechanisms underlying the enhancement of magnetic anisotropies (MAs) of Sm ions, owing to valence electrons at the Sm site and the screened nuclear charges of ligands, are clarified using a detailed analysis of crystal fields (CF). In…

Correlated band theory is employed to investigate the magnetic and electronic properties of different arrangements of oxygen di- and tri-vacancy clusters in SrTiO$_3$. Hole and electron doping of oxygen deficient SrTiO$_3$ yields various…

Self-interaction corrected local spin density approximation calculations were performed for La$_{(1-x)}$Sr$_x$MnO$_3$ (LSMO) ($0.0<x<0.5$). The influence and inter-relationship of Sr doping, magnetic structure, O displacements and phase…

Using \emph{ab initio} band structure and DFT+dynamical mean-field theory methods we examine the effects of electron-electron interactions on the normal state electronic structure, Fermi surface, and magnetic correlations of the recently…

The normal-state in-plane resistivity (\rho_{ab}) is measured in lightly Zn-doped La_{2-x}Sr_xCuO_4 (LSCO) crystals with 0.06 \leq x \leq 0.17 to systematically study the localization behavior. It is found that the localization temperature,…

Some doped semiconductors have recently been shown to display superconductivity or weak ferromagnetism. Here we investigate the electronic structure and conditions for magnetism in a supercells of cubic XW_{26}O_{81}, where X=Nb,V and Re.…

Landau Fermi liquid theory, with its pivotal assertion that electrons in metals can be simply understood as independent particles with effective masses replacing the free electron mass, has been astonishingly successful. This is true…