Full potential linearized augmented plan wave (FP-LAPW) method based on density
functional theory (DFT) is employed to investigate the structural, optoelectronic, elastic and …

In this study, we use the Quantum Espresso code under the pseudo-potentials wave method
based on density functional theory (DFT) to investigate the structural, electronic, and …

First-principles method are used to investigate the structural, electronic, magnetic, and
optical properties of CsXO 3 (X= Ge, Sn, Pb) compounds by employing a full potential …

Abstract Bi 3+-doped, Mn 4+-doped, and Bi 3+/Mn 4+ co-doped oxide phosphors Ca 2
GdTaO 6 (CGT) are prepared via the solid-state reaction method. The phase purity and …

In this work the structural, electronic and thermoelectric properties of YbMg 2 X 2 (X= P, As,
Sb, Bi) zintl compounds were investigated comprehensively using first principles study. The …

This study aimed to investigate new double perovskite oxides in search of new promising
functional material with properties of interest for high density storage applications. The …

The spin-polarized full-potential linearized augmented plane wave (FP-LAPW) approach
based on density functional theory (DFT) is used to investigate the structural, electronic …

The structural, electronic, mechanical and thermodynamic properties of the perovskite oxide
BaAmO 3 have been predicted using the full-potential linearized augmented plane wave (FP …

Structural, mechanical, thermal, electronic and magnetic properties as well as the energy of
formation and the Curie temperature of PrXO 3 (X= Al, Ga) are investigated by using first …

The present study aims to investigate the equation of state (EOS) parameters of CaMg 3 in
αReO 3 (D0 9), AlFe 3 (D0 3), Cu 3 Au (L1 2) and CuTi 3 (L6 0) structures, using full …