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Molecular adsorption at the surface of a 2D material poses numerous questions regarding the modification to the band structure and interfacial states, which of course deserve full attention. In line with this, first-principle density…

Identification of complex defect has been a long-sought-after physics problem for controlling the defect population and engineering the useful properties in wide bandgap oxide semiconductors. Here we report a systematic study of (GaZn-VZn)-…

This study investigates the ground-state energetics and thermodynamics of intrinsic point defects in zinc phosphide Zn$_3$P$_2$ using \emph{ab initio} density functional theory combined with an extensive potential energy landscape search.…

In this paper we examine the electronic and geometrical structure of impurity-vacancy complexes in Si and Ge. Already Watkins suggested that in Si the pairing of Sn with the vacancy produces a complex with the Sn-atom at the bond center and…

Convergence of density-functional supercell calculations for defect formation energies, charge transition levels, localized defect state properties, and defect atomic structure and relaxation is investigated using the arsenic split…

Defects on surfaces of semiconductors have a strong effect on their reactivity and catalytic properties. The concentration of different charge states of defects is determined by their formation energies. First-principles calculations are an…

Cu$_3$SbSe$_4$ is a promising thermoelectric material due to high thermopower ($>400\ \mu$V/K) at 300K and higher. Although it has a simple crystal structure derived from zinc blende structure, previous work has shown that the physics of…

First principles calculations have been used to investigate the trends on the properties of isolated 3d transition metal impurities (from Sc to Cu) in diamond. Those impurities have small formation energies in the substitutional or double…

In this work, we have systematically studied structural, electronic and magnetic properties of atomic scale defects in 2D transition metal dichalcogenides MX$_2$, (M = Mo and W; X = S, Se and Te) by density functional theory. Various types…

Creation of defect with predetermined optical, chemical and other characteristics is a powerful tool to enhance the functionalities of materials. Herewith, we utilize density functional theory to understand the microscopic mechanisms of…

The elastic, electronic and optical properties of MNNi3 (M= Zn, Sn and Cu) have been calculated using the plane-wave ultrasoft pseudopotential technique which is based on the first-principles density functional theory (DFT) with generalized…

We present a combined experimental and computational study of the (110) cross-sectional surface of Mn $\delta$-doped GaAs samples. We focus our study on three different selected Mn defect configurations not previously studied in details,…

The structural, electronic and the bonding properties of the Sn-BEA are investigated by using the periodic density functional theory. Each of the 9 different T-sites in the BEA were substituted by the Sn atom and all the 9 geometries were…

Simulations of defects in paramagnetic materials at high temperature constitute a formidable challenge to solid state theory due to the interaction of magnetic disorder, vibrations, and structural relaxations. CrN is a material where these…

Ga$_2$O$_3$ and its polymorphs are attracting increasing attention. The rich structural space of polymorphic oxide systems such as Ga$_2$O$_3$ offers potential for electronic structure engineering, which is of particular interest for a…

The optical conductivity [$\sigma(\omega)$] spectra of alkaline-earth-filled skutterudites with the chemical formula $A^{2+}M_{4}$Sb$_{12}$ ($A$ = Sr, Ba, $M$ = Fe, Ru, Os) and a reference material La$^{3+}$Fe$_{4}$Sb$_{12}$ were obtained…

Properties of point defects resulting from the incorporation of inert-gas atoms in bcc tungsten are investigated systematically using first-principles density functional theory (DFT) calculations. The most stable configuration for the…

Defects in halide perovskites play an essential role in determining the efficiency and stability of the resulting optoelectronic devices. Here, we present a systematic study of intrinsic point defects in six primary metal halide…

We use the density-functional theory to calculate the total energy of mixed crystals (Ga,Mn)As with a small concentration of various donors. We find that the formation energy of Mn depends strongly on the partial concentrations of Mn in the…

Penta-Graphene (PG) was theoretically proposed as a new carbon allotrope with a 2D structure. PG has revealed interesting gas sensing properties. Here, the structural and electronic properties of defective PG lattices interacting with an…