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We report comprehensive study of physical properties of the binary superconductor compound SnAs. The electronic band structure of SnAs was investigated using both angle-resolved photoemission spectroscopy (ARPES) in a wide binding energy…

A detailed and systematic density-functional theory (DFT) study of a series of early transition-metal carbides (TMC's) in the NaCl structure is presented. The focus is on the trends in the electronic structure and nature of bonding, which…

The mechanism of spin-phonon coupling in high-T$_C$ copper oxides is explored from band calculations on La$_{(2-x)}$Sr$_x$CuO$_4$ and HgBa$_2$CuO$_4$ systems. The LMTO band calculations, based on the local density approximation, are made…

We carry out both the tight-binding model and the $ab\ initio$ to study the layered silicene, the spin, valley, sublattice degrees of freedom are taken into consider and the effects of electric field, magnetic field, and even the light in…

Motivated by the ongoing interest in nitrides as materials for spintronics applications we have studied effects of doping with magnetic transition-metal elements (T=Cr,Mn,Fe,Co and Ni) on the electronic properties of semiconducting scandium…

Despite the large number of theoretical III-V semiconductor studies reported every year, our atomistic understanding is still limited. The limitations of the theoretical approaches to yield accurate structural and electronic properties on…

In this paper, the structural, electronic and optical properties of tin-monoxide and the impact of Indium (In) doping into tin-monoxide are computed by Local Density Approximation (LDA) under density function theory (DFT) framework. The…

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…

Using the first-principles calculations based on density functional theory, we systematically investigate the strain-engineering (tensile and compressive strain) electronic, mechanical and transport properties of monolayer penta-SiC$_2$. By…

Motivated by the recent discovery of Dirac nodal line in the single-component molecular conductor [Pt(dmdt)$_{2}$], we propose a three-orbital tight-binding model based on the Wannier fitting of the first-principles calculation, and address…

Recent experimental studies of out-of-plane straining geometries of transition metal dichalchogenide (TMD) monolayers have demonstrated sufficient band gap renormalisation for device application such as single photon emitters. Here, a…

Experimentally synthesized $\mathrm{MoSi_2N_4}$ (\textcolor[rgb]{0.00,0.00,1.00}{Science 369, 670-674 (2020)}) is a piezoelectric semiconductor. Here, we systematically study the large biaxial (isotropic) strain effects (0.90 to 1.10) on…

We describe a self consistent magnetic tight-binding theory based in an expansion of the Hohenberg-Kohn density functional to second order, about a non spin polarised reference density. We show how a first order expansion about a density…

First-principles density functional theory based calculations have been performed to investigate the strain-induced modifications in the electronic and vibrational properties of monolayer (ML) ZnO. Wide range of in-plane tensile and…

Localized interface states in abrupt semiconductor heterojunctions are studied within a tight-binding model. The intention is to provide a microscopic foundation for the results of similar studies which were based upon the two-band model…

An ab-initio investigation of structural parameters, elastic, electronic, thermodynamic and optical properties of MAX phases Nb2AC (A = S, Sn) has been carried out by the plane wave psedudopotential method based on density functional theory…

The electronic band structure of monolayer phosphorene is thoroughly studied by considering the presence of spin-orbit interaction. We employ a multiorbital Slater-Koster tight-binding approach to derive effective k.p-type Hamiltonians that…

Quantum conductance calculations on the mechanically deformed monolayers of MoS$_2$ and WS$_2$ were performed using the non-equlibrium Green's functions method combined with the Landauer-B\"{u}ttiker approach for ballistic transport…

We have investigated the electronic structure and the Fermi surface of SnO using density functional theory (DFT) calculations within recently proposed exchange-correlation potential (PBE+mBJ) at ambient conditions and high pressures up to…

Artificially engineered superlattices were designed and fabricated to induce different growth mechanisms and structural characteristics. DC sputtering was used to grow ferromagnetic (La$_{0.8}$Ba$_{0.2}$MnO$_3$) / ferroelectric…