Related papers: Electronic and magnetic properties of two-dimensio…
Due to the wide range of possible applications, atomically thin two-dimensional heterostructures have attracted much attention. In this work, using first-principles calculations, we investigated the structural and electronic properties of…
We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…
The effects of partial hydrogenation on the structure and electronic properties of boron nitride nanotubes are investigated via density functional theory calculations. We find that the structure of the nanotube may considerably deform…
When the electron density of highly crystalline thin films is tuned by chemical doping or ionic liq- uid gating, interesting effects appear including unconventional superconductivity, sizeable spin-orbit coupling, competition with…
In this work, results of {\it ab-initio} band structure calculations for $A_2BC$ Heusler compounds that have $A$ and $B$ sites occupied by transition metals and $C$ by a main group element are presented. This class of materials includes…
The recently synthesized two-dimensional electride Gd$_2$C was proposed to be a ferromagnetic metal that possesses multiple pairs of Weyl points and may display a large anomalous Hall conductivity [Liu \textit{et al.}, Phys. Rev. Lett.…
This study systematically investigates the electronic structure and bonding properties of two-dimensional bilayer transition metal chalcogenides MX2 (M = Mo, W; X = S, Se, Te) using density functional theory calculations. By analyzing band…
Layered transition-metal dichalcogenides are proposed as building blocks for van der Waals (vdW) heterostructures due to their graphene-like two dimensional structure. For this purpose, a magnetic semiconductor could represent an invaluable…
We investigate the influence of hydrogen on the electronic structure of a binary transition metallic glass of V$_{80}$Zr$_{20}$. We examine the hybridization between the hydrogen and metal atoms with the aid of hard x-ray photoelectron…
The search for a two-dimensional material that simultaneously fulfills some properties for its use in spintronics and optoelectronics, i.e., a suitable bandgap with high in-plane carrier mobility and good environmental stability, is the…
The thermodynamic potential of an ideal nonrelativistic gas of two-dimensional electrons in crossed uniform magnetic and electric fields is constructed. For low temperatures and very weak electric fields, it is shown that the Hall…
Considering the quantum dynamics of 2DEG exposed to both a stationary magnetic field and an intense high-frequency electromagnetic wave, we found that the wave decreases the scattering-induced broadening of Landau levels. Therefore, various…
Using first-principles plane-wave calculations systematic study of magnetic properties of doped two-dimensional honeycomb structures of III-V binary compounds have been conducted, either for magnetic or nonmagnetic dopants. Calculations…
We describe a possible pathway to new magnetic materials with no conventional magnetic elements present. The substitution of Nitrogen for Oxygen in simple non magnetic oxides leads to holes in N 2$p$ states which form local magnetic…
We systematically investigate the electronic structure and magnetic properties of two dimensional (2D) MPX$_3$ (M= V, Cr, Mn, Fe, Co, Ni, Cu, Zn, and X = S, Se, Te) transition metal chacogenophosphates to examine their potential role as…
We study the properties of ThCr$_2$Si$_2$ structure BaMn$_2$As$_2$ and BaMn$_2$Sb$_2$ using density functional calculations of the electronic and magnetic as well experimental measurements on single crystal samples of BaMn$_2$As$_2$. These…
The modifications in the electronic structure of Ni_{2+x}Mn_{1-x}Ga by Ni doping have been studied using full potential linearized augmented plane wave method and ultra-violet photoemission spectroscopy. Ni 3d related electron states appear…
The effect of hydrogenation on magnetic properties of Zn0.85Co0.05Li0.10O nanoparticles is presented. It was found that the sample hydrided at room temperature (RT) showed weak ferromagnetism (FM) while that hydrided at 400oC showed robust…
Controlling the magnetic state of two-dimensional (2D) materials is crucial for spintronic applications. By employing data-mining and autonomous density functional theory calculations, we demonstrate the switching of magnetic properties of…
Density functional calculations of electronic structure, total energy, structural distortions, and magnetism for hydrogenated single-layer, bilayer, and multi-layer graphene are performed. It is found that hydrogen-induced magnetism can…