Related papers: Stabilizing intrinsic defects in SnO$_{2}$
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…
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…
\textit{Ab-initio} calculations based on density functional theory with local spin density approximation are used to study defects-driven magnetism in bulk $\alpha$-Li$ _{3}$N. Our calculations show that bulk Li$ _{3} $N is a non-magnetic…
N-doped SrO seems to be one of the model systems for d^0 magnetism, in which magnetism (or ideally, ferromagnetism) was ascribed to the localized N 2p spins mediated by delocalized O 2p holes. Here we offer a different view, using density…
We study the magnetic and electronic properties of defects in SnO$_{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…
The results of the electronic structure calculations performed on SmN by using the LDA+U method with and without including the spin-orbit coupling are presented. Within the LDA+U approach, a N(2$p$) band polarization of $\simeq 0.3\ \mu_B$…
A first-principles electronic structure study of orthorhombic, monoclinic and rhombohedral LiMnO$_{2}$ has been carried out using the full-potential linearized augmented plane-wave method. The exchange and correlations have been treated…
We used a solid-state reaction method to prepare Sn$_{1-x}$Ni$_x$O$_2$ with $x$ = 0, 0.05, 0.1, 0.15 polycrystalline compounds. A rutile phase with tetragonal crystal structure was confirmed by X-ray diffraction. At room temperature, the…
The electrochromic response of Ni-deficient NiO is governed by vacancy-mediated electronic processes that can be strongly influenced by dopant chemistry and lattice deformation. Using density functional theory, we systematically…
We report a study of magnetic, thermal, and transport properties of La(3+) substituted Sr2RuO4, performed in order to investigate the effects of additional electron doping in this correlated metal. A gradual enhancement of the electronic…
We have investigated electronic structures of a room temperature diluted magnetic semiconductor : Co-doped anatase $\rm TiO_{2}$. We have obtained the half-metallic ground state in the local-spin-density approximation(LSDA) but the…
Tin monoxide (SnO) is a p-type oxide semiconductor whose electronic properties can be widely modified via atomic-scale engineering. Using density functional theory, we investigate the electronic and magnetic properties of transition-metal…
We propose intrinsic magnetism in nanosheets of SnO$_{2}$, based on first-principles calculations. The electronic structure and spin density reveal that $p$ orbitals of the oxygen atoms, surrounding Sn vacancies, have a non itinerant nature…
Spin-polarized band calculations for supercells of SrB$_{6}$, where a La-, In- or Al- impurity or a vacancy is replacing one Sr, are performed within the local spin density approximation. Moderately large cells with 8 formula units (56…
Motivated by the recent discovery of superconductivity in the infinite-layer (Sr,Nd)NiO$_2$ films with Sr content $x \simeq0.2$ [Li et al., Nature (London) \textbf{572}, 624 (2019)], we examine the effects of electron correlations and…
The effects of nonmagnetic Zn and magnetic Ni substitution for Cu site on magnetism are studied by measurements of uniform magnetic susceptibility for lightly doped La_{2-x}Sr_xCu_{1-z}M_zO_4 (M=Zn or Ni) polycrystalline samples. For the…
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…
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…
The effects of $n$-type carrier doping by Li intercalation on magnetism in undoped and Co-doped anatase TiO$_2$ are investigated. We have found that doped $n$-type carriers in TiO$_2$ are localized mainly at Ti sites near the intercalated…
We study the dynamics of a single hole in Li and Sr doped La$_{2}$CuO$_4$ and its extension to a finite hole concentration. We compare the physics of La$_{2-x}$Sr$_x$CuO$_4$ and La$_{2}$Cu$_{1-x}$Li$_x$O$_4$ and explain why these systems…