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The search for ultra hard materials is inevitable in high pressure device applications. Nitrides of group-14 elements have been foreseen as potential candidates in replacing existing hard materials. In a recent experiment, pyrite structures…

An extensive theoretical study is performed for wide bandgap crystalline oxides and nitrides, namely, SiO_{2}, GeO_{2}, Al_{2}O_{3}, Si_{3}N_{4}, and Ge_{3}N_{4}. Their important polymorphs are considered which are for SiO_{2}:…

Low-dimensional Si-based semiconductors are unique materials that can both match well with the Si-based electronics and satisfy the demand of miniaturization in modern industry. Owing to the lack of such materials, many researchers put…

The existence of a new two dimensional CN2 structure was predicted using ab-initio molecular dynamics (AIMD) and density-functional theory calculations. It consists tetragonal and hexagonal rings with C-N and N-N bonds arranged in a…

Titanium nitride halides, TiNX (X = F, Cl, Br, I) in the {\alpha}-phase (orthorhombic) are exciting quasi two-dimensional (2D) electronic systems exhibiting a fascinating series of electronic ground states under different conditions.…

In the present work, the atomic and the electronic structures of Au3N, AuN and AuN2 are investigated using first-principles density-functional theory (DFT). We studied cohesive energy vs. volume data for a wide range of possible structures…

We investigate the structural, electronic, and magnetic properties of the hypothetical compound BaFePn2 (Pn = As and Sb), which is isostructural to the parent compound of the high temperature superconductor LaFeAsO1-xFx. Using density…

NaSn2P2 is a recently discovered superconducting system belonging to a particular class of materials with van der Waals structure. There is enormous interest in such compounds because of their intriguing electrical, optical, chemical,…

We present a detailed density functional theory based calculations of the structural, elastic, lattice dynamical, thermophysical, and optoelectronic properties of ternary semiconductors CaZn$_2$X$_2$ (X = N, P, As) in this paper. The…

Employing the first-principles computations based on the density functional theory (DFT), we have investigated the structural, mechanical, electronic, bonding, optical and thermodynamics properties of newly discovered bulk superconductors…

In this work, the optoelectronic characteristics of kesterites of the Cu2NiXS4 system (X = Si, Ge, Sn) were studied. The electronic properties of the Cu2NiXS4 (X = Si, Ge, Sn) system were studied using first-principles calculations within…

We have investigated the group 14 nitrides (M$_3$N$_4$) in the spinel phase ($\gamma$-M$_3$N$_4$ with M= C, Si, Ge and Sn) and $\beta$ phase ($\beta$-M$_3$N$_4$ with M= Si, Ge and Sn) using density functional theory with the local density…

In this paper we investigate the electronic and superconducting properties in nickelate compounds of NiO2 through Perturbative Density Functional Theory (P-DFT) and multi-band BCS theory. We consider three different cases of study (i) the…

By means of density functional theory the electronic structure of the MgB2 superconductor was characterised and compared with that of the related iso-structural systems: AlB2, ZrB2, NbB2, and TaB2. Using the full-potential linearized…

Electronic structure properties of nanowires (NW) with diameters of 1.5 nm and 3 nm based on semimetallic $\alpha$-Sn are investigated by employing density functional theory and perturbative $GW$ methods. We explore the dependence of…

A number of diverse bulk properties of the zincblende and wurtzite III-V nitrides AlN, GaN, and InN, are predicted from first principles within density functional theory using the plane-wave ultrasoft pseudopotential method, within both the…

The electronic structure of nanolaminate Ti2AlN and TiN thin films has been investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured Ti L, N K, Al L1 and Al L2,3 emission spectra are compared with calculated spectra…

The full potential all electron linearized augmented plane wave plus local orbitals (FP-LAPW + lo) method, as implemented in the suite of software WIEN2K, has been used to systematically investigate the structural, electronic, and magnetic…

We investigate the electronic band structure of two of the rare-earth nitrides, DyN and SmN. Resistivity measurements imply that both materials have a semiconducting ground state, and both show resistivity anomalies coinciding with the…

BaPd2As2 belongs to 122 pnictide group, famous for exhibiting superconductivity at high temperatures and other electronic correlations. Unlike the 122 iron arsenides, BaPd2As2 exhibits superconductivity at low temperature when realized in…