Related papers: Defects-driven magnetism in bulk $\alpha$-Li$ _{3}…
The effect of lithium vacancies in the hexagonal structure of $\alpha-$Li$_3$N, is studied within the framework of density functional theory. Vacancies ($\square$) substituting for lithium in $\alpha-$Li$_2$(Li$_{1-x}\square_x$)N are…
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…
Density functional theory (DFT) calculations are used to investigate the electronic and magnetic structures of a two-dimensional (2D) monolayer Li$_{2}$N. It is shown that bulk Li$_{3}$N is a non-magnetic semiconductor. The…
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…
Density functional theory with local spin density approximation has been used to propose possible room temperature ferromagnetism in N-doped NaCl-type BaO. Pristine BaO is a wide bandgap semiconductor, however, N induces a large density of…
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…
Semiconducting oxides possess a variety of intriguing electronic, optical, and magnetic properties, and native defects play a crucial role in these systems. In this study, we study the influence of native defects on these properties of…
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…
The magnetism in 12.5% and 25% Mn delta-doped cubic GaN has been investigated using the density-functional theory calculations. The results show that the single-layer delta-doping and half-delta-doping structures show robust ground state…
Novel or unusual magnetism is a subject of considerable interest, particularly in metals and degenerate semiconductors. In such materials the interplay of magnetism, transport and other Fermi liquid properties can lead to fascinating…
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 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…
Using the density functional tight binding method (DFTB) and the GFN1-xTB (Geometries, Frequencies, and Noncovalent interactions Tight Binding) Hamiltonian, we have investigated the structural, electronic and magnetic properties of vacancy…
Using ab-initio calculations based on density functional theory, we investigate the effects of vacancies on the electronic and magnetic properties of zigzag SiC nanoribbons (Z-SiCNR). Single (V_C and V_Si) and double (V_SiV_Si and V_SiV_C)…
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…
Alkali metal $\beta$/$\beta^{\prime\prime}$ aluminas are among the fastest ionic conductors, yet little is understood about the role of defects in the ion transport mechanism. Here, we use density functional theory (DFT) to investigate the…
In the last years the number of nominally non-magnetic solids showing magnetic order induced by some kind of defects has increased continuously. From the single element material graphite to several covalently bonded non-magnetic compounds,…
Vacancy is one of the most frequent defects in metals. We study the impacts of magnetism on vacancy formation properties in fcc Ni, and in bcc and fcc Fe, via density functional theory (DFT) and effective interaction models combined with…
As a two-dimensional material with a hollow hexatomic ring structure, N\'eel-type anti-ferromagnetic (AFM) GdI3 can be used as a theoretical model to study the effect of electron doping. Based on first-principles calculations, we find that…
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…