Here, we investigated the structural, mechanical, electronic, magnetic, thermodynamic and
thermoelectric properties of Strontium based simple perovskites SrMO3 (M= Pa, Np, Cm, Bk) …

In the hunt for novel materials, we present self-consistent ab initio simulations of the
structural stability, electronic profile, and transport properties of f-electron-based RbMO3 (M …

The structural, elastic and optoelectronic properties for cubic halide perovskites AGeX 3 (A=
K, Rb and Cs, X= F, Cl and Br) have been successfully studied in this paper, using the …

For first time, the magneto‐electronic structure with thermoelectric and mechanical
properties of lanthanum‐based double perovskite La2CuMnO6 are investigated, using first …

First principles calculations on structural, electronic, magnetic and thermoelectric properties
of newly synthesized perovskite Sr 2 HoNbO 6 are carried out at the behest of much reliable …

Abstract The optimization of Co 2 CrGa structure by full-potential linearized augmented
plane wave (FPLAPW) with the Perdew–Burke–Ernzehof generalized gradient …

DFT based structural optimizations and cohesive energies of novel Co-based Heusler
compounds confirm the stability of these alloys in L2 1 phase (Cu 2 MnAl prototype). Later …

The thermoelectric properties of novel ternary half Heusler compound HfRhSb has been
studied by using the density functional theory (DFT) in combination with Boltzmann transport …

The first-principle calculations combined with the full-potential linearized augmented plane
wave method with the help of density functional theory (DFT) implemented in WIEN2k within …

Here, we present systematic investigation of the structural and mechanical stability,
electronic profile and thermophysical properties of f-electron based XNPO3 (X= Na, Cs, Ca …