Related papers: Vacancy-induced magnetism in SnO$_{2}$: A density …
The magnetism of C-doped SnO$_{2}$ (001) surfaces is studied using first-principles calculations. It is found that carbon does not induce magnetism in bulk SnO$_{2}$ when located at the oxygen site, but shows a large magnetic moment at the…
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…
\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} $N is a non-magnetic…
TThe magnetism and electronic structure of Li-doped SnO$_{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…
First-principles calculations to study the electronic and magnetic properties of bulk, oxygen-deficient SrTiO$_3$ (STO) under different doping conditions and densities have been conducted. The appearance of magnetism in oxygen-deficient STO…
The strain-induced magnetism is observed in single-layer MoS2 with atomic single vacancies from density functional calculations. Calculated magnetic moment is no less than 2muB per vacancy defect. The straininduced band gap closure is…
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…
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…
Single phase Mn doped (2 at %) ZnO samples have been synthesized by solid-state reaction technique. Before the final sintering at 500 C, the mixed powders have been milled for different milling periods (6, 24, 48 and 96 hours). The grain…
We performed first-principles calculations to investigate the possible magnetism induced by the different concentrations of non-magnetic impurities and vacancies in BN sheet. The atoms of Be, B, C, N, O, Al and Si are used to replace either…
Several experimental studies have referred to the grain boundary (GB) defect as the origin of the ferromagnetism in ZnO. However, the mechanism of this hypothesis has never been confirmed. Present study investigates the atomic structure and…
Magnetic 3d-ions doped into wide-gap oxides show signatures of room temperature ferromagnetism, although their concentration is two orders of magnitude smaller than that in conventional magnets. The prototype of these exceptional materials…
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 occurence of spin-polarization at ZrO$_{2}$, Al$_{2}$O$_{3}$ and MgO surfaces is proved by means of \textit{ab-initio} calculations within the density functional theory. Large spin moments, as high as 1.56 $\mu_B$, develop at O-ended…
Altermagnetism is a newly identified phase of magnetism distinct from ferromagnetism and antiferromagnetism. RuO$_2$ has been considered a prototypical metallic altermagnet with a critical temperature higher than room temperature. Previous…
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…
We studied the electronic properties of beta-platinum dioxide ({\beta}-PtO2), a catalytic material, based on density functional theory. Using the GGA+U method which reproduces the GW band structures and the experimental structural…
{\it Ab initio} calculations within density functional theory with generalized gradient approximation have been performed to study the effects of oxygen vacancies on the electronic structure and magnetism in undoped V$_2$O$_{5-x}$ ($0 < x <…
Two-dimensional structures that exhibit intriguing magnetic phenomena such as perpendicular magnetic anisotropy and switchable magnetization are of great interests in spintronics research. Herein, the density-functional theory studies…
We discuss the properties of semiconducting bulk ZnO when substituted with the magnetic transition metal ions Mn and Co, with substituent fraction ranging from $x$ = 0.02 to $x$ = 0.15. The magnetic properties were measured as a function of…