相关论文: Is N-doped SrO magnetic? A first-principles view

It is shown that substitution of C or N for O recently proposed as a way to create ferromagnetism in otherwise nonmagnetic oxide insulators is curtailed by formation of impurity pairs, and the resultant C2 spin=1 dimers as well as the…

TThe magnetism and electronic structure of Li-doped SnO$_{2}$ are investigated using first-principles LDA/LDA$+U$ calculations. We find that Li induces magnetism in SnO$_{2}$ when doped at the Sn site but becomes non-magnetic when doped at…

II-oxide and III-nitride semiconductors doped by nonmagnetic 2p light elements are investigated as potential dilute magnetic semiconductors (DMS). Based on our first-principle calculations, nitrogen doped ZnO, carbon doped ZnO, and carbon…

The spin-polarization and magnetic coupling character of N-doped SrTiO3 and BaTiO3 are studied through first-principles calculations. The substitutional N doping at O sites leads to a half-metallic property and produces a magnetic moment of…

We address the possibility of non-magnetic doping induced magnetism, in Li doped SnO2 nano-particles. The compounds have been prepared by solid state route at equilibrium and were found to be crystallized in single rutile phase. The…

The magnetic and electrical properties of nitrogen doped diamond system have been studied within the framework of a density functional theoretical approach. Spin-polarised calculations reveal that only the nitrogen doped system with…

Mn-doped SrTiO_3.0, when synthesized free of impurities, is a paramagnetic insulator with interesting dielectric properties. Since delocalized charge carriers are known to promote ferromagnetism in a large number of systems via diverse…

Using local-probe magnetic-characterization techniques of muon spin relaxation ($\mu$SR) and electron spin resonance (ESR) we have investigated the Mn-induced magnetism of the wide-bandgap perovskite SrTiO$_3$. Our results clearly…

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…

We present the results of a computational study of ZnO in the presence of Co and Mn substitutional impurities. The goal of our work is to identify potential ferromagnetic ground states within the (Zn,Co)O or (Zn,Mn)O material systems that…

Using LDA+$U$, we investigate Li-doped rutile SnO$_2$(001) surface. The surface defect formation energy shows that it is easier for Li to be doped at surface Sn site than bulk Sn site in SnO$_2$. Li at surface and sub-surface Sn sites has a…

Using the first-principles density-functional theory plan-wave pseudopotential method, we investigate the structure and magnetism in 25% Mn substitutive and interstitial doped monoclinic, tetragonal and cubic ZrO2 systematically. Our…

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…

Room-temperature ferromagnetism has been recently discovered in Co-doped TiO$_2$ rutile. Our $ab$ $initio$ density-functional theory investigations show that the substitutional Co ions incorporated into TiO$_2$ rutile tend to cluster and…

We study the magnetic and electronic properties of defects in SnO$_{2}$ using pseudopotential and all electron methods. Our calculations show that bulk SnO$_{2}$ is non-magnetic, but it shows magnetism with a magnetic moment around 4.00…

Following the theoretical predictions of ferromagnetism in Mn- and Co-doped ZnO, several workers reported ferromagnetism in thin films as well as in bulk samples of these materials. While some observe room-temperature ferromagnetism, others…

$2p$-based magnetic moments and magnetic coupling are studied with density functional based methods for substitutional N in the alkaline earth monoxide series MgO, CaO, SrO, BaO. The hole is rather strongly localized near the N$^{2-}$ ion,…

The discovery of superconductivity in Nd$_{0.8}$Sr$_{0.2}$NiO$_2$ [1] introduced a new family of layered nickelate superconductors that has now been extended to include a range of Sr-doping [2, 3], Pr or La in place of Nd [4-6], and the…

Magnetism in La$_{1-x}$Sr$_x$CoO$_3$ as a function of doping is investigated with X-ray absorption spectroscopy and X-ray magnetic circular dichroism at the O K edge, and corresponding first principles electronic structure calculations. For…

For a nitrogen dimer in insulating MgO, a ferromagnetic coupling between spin-polarized $2p$-holes is revealed by calculations based on the density functional theory amended by an on-site Coulomb interaction and corroborated by the Hubbard…