The structural, electronic and dynamic properties of the cubic Co3Ti alloy in L1(2) structure have been investigated using a pseudopotential plane wave (PP-PW) method within the generalized gradient approximation proposed ...

Electronic band structure, optical and thermodynamic properties of ternary hydrides MBeH3 (M = Li, Na, and K) were studied using ab initio density functional theory (DFT). The effect of the adopted approximation to the ...

In this study, ab initio calculations have been carried out to understand the effect of extreme external pressure on the crystal structure of CaSe. The crystal structure of CaSe, a calcium chalcogen, is studied using density ...

Using the first-principles calculations based on density functional theory (DFT), the structural, elastic, electronic, and vibrational properties of LiAl have been explored within the generalized gradient approximation ...

Electronic, mechanic and lattice dynamic properties of yttrium-based compounds, X3Y, where X = Pd, Pt and Rh were investigated using the density functional theory. The electronic band calculations demonstrated that X3Y ...

This study employs first principles method to run an investigation on structural, electronic, elastic, vibrational, thermodynamic and magnetic properties of RhMnX (X = Sb and Sn) half-Heusler compounds in C1b phase. The ...

In this study, the structural phase transition and optoelectronic properties of perovskite-hydride MgFeH3 under high pressure have been performed by ab initio calculations based on GGA-PBE functional. The phase transitions ...