In the current article, the electronic, magnetic, and optical properties of GdP in the
hypothetical zinc blende structure have been discussed by using GGA, GGA+ U, mBJ, GGA+ …

The structural, electronic and half-metallic properties of bulk and (001) surfaces of MNaCs
(M= P, As) half-Heusler alloys are investigated. The half-metallic property have been …

Catalysts for oxygen reduction reaction (ORR) are key components in emerging energy
technologies such as fuel cells and metal-air batteries. Develo** low-cost, high …

The first-principle methods of density functional theory were used to investigate the do**
effect of 3d chromium (Cr) impurities on the electronic properties and the ferromagnetic …

Based on density functional theory (DFT), we present the structural, electronic, magnetic and
half-metallic properties of M x Sc 1-x P (M= Cu, Zn; x= 0.125, 0.25, 0.375) by using the full …

The electronic, magnetic and half-metallic structure-dependent properties of the binary
alkaline earth pnictides SrP and SrAs are evaluated using the formalism of density functional …

Electronic, structural and magnetic properties were investigated using a Full-Potential Linear
Augmented Plane Wave (FP-LAPW) method within the framework of Density Functional …

By the theoretical approach using the full potential linearized augmented plane wave (FP-
LAPW) method, the structural, electronic and magnetic properties of zincblende Pt x Cr 1-x P …

In this study, using full potential linearized augmented plane wave (FP-LAPW) method, the
electronic and magnetic properties of CrP doped with Pd in various do** concentrations at …

The structural, electronic, elastic, vibrational, and thermodynamic properties of transitions
metal phosphides TMP with (TM= Cr and Mo) in zinc blende (ZB) structure are investigated …