Related papers: Defects-driven magnetism in bulk $\alpha$-Li$ _{3}…
A recent experiment has examined ultracold, fermionic, spin-1/2 $^6$Li atoms in the Lieb lattice at different Hubbard repulsion $U$ and filling fractions $\nu$ (Lebrat et al. arXiv:2404.17555). At $\nu=1/2$ and small $U$, they observe an…
The formation and electronic properties of nitrogen-related defect complexes in $\beta-Ga_2O_3$ are investigated using first-principles calculations. Starting from the energetically favorable $N_{i9}-N_{OI}$ configuration, nitrogen atoms…
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 use density functional theory based first-principles methods to study the magnetism in a 2D hexagonal BN sheet induced by the different concentrations of oxygen and silicon atoms substituting for nitrogen (O$_\mathrm{N}$) and boron…
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…
The future of spintronic and semiconductor applications demands materials with tailored electronic and magnetic properties. This study uses density functional theory to investigate the electronic structure of the half-metallic compound…
While most calculations on the properties of the ferromagnetic semiconductor GaAs:Mn have focussed on isolated Mn substituting the Ga site (Mn$_{Ga}$), we investigate here whether alternate lattice sites are favored and what the magnetic…
This paper, based on a presentation at the Spintronics 2001 conference, provides a review of our studies on II-VI and III-V Mn-doped Diluted Magnetic Semiconductors. We use simple models appropriate for the low carrier density (insulating)…
We report on infrared (IR) optical experiments on Bi$_2$Te$_3$ and Mn-doped Bi$_2$Te$_3$ epitaxial thin films. In the latter film, dilute Mn doping (4.5\%) of the topologically nontrivial semiconductor host results in…
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…
The possibility of half-metallic antiferromagnetism, a special case of ferrimagnetism with a compensated magnetization, in the diluted magnetic semiconductors is highlighted on the basis of the first principles electronic structure…
BaFe$_2$As$_2$ with transition-metal doping exhibits a variety of rich phenomenon from coupling of structure, magnetism, and superconductivity. Using density functional theory, we systematically compare the Fermi surfaces (FS), formation…
We investigate the effect of Mn substitution in Fe$_2$Ti$_{1-x}$Mn$_x$Sn on electronic structure and magnetic and electrical transport properties. The spin-polarized density of states calculations using density-functional theory (DFT)…
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…
Magnetic defects play an important, but poorly understood, role in magnetic topological insulators (TIs). For example, topological surface transport and bulk magnetic properties are controlled by magnetic defects in Bi$_2$Se$_3$-based…
We investigate phase stability and vacancy formation in fcc Fe-Ni alloys over a broad composition-temperature range, via a density functional theory parametrized effective interaction model, which includes explicitly spin and chemical…
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…
The extent to which disorder influences the properties of topological semimetals remains an open question and is relevant to both the understanding of topological states and the use of topological materials in practical applications. Here,…
The influence of vacancies and interstitial atoms on magnetism in Pu has been considered in frames of the Density Functional Theory (DFT). The relaxation of crystal structure arising due to different types of defects was calculated using…
Using density functional theory we investigate the evolution of the magnetic ground state of NbFe$_{2}$ due to doping by Nb-excess and Fe-excess. We find that non-rigid-band effects, due to the contribution of Fe-\textit{d} states to the…