The power conversion efficiencies (PCEs) of the solar cells containing metal halide
perovskites (MHPs) have rapidly increased and exceeded 25% during the past decade. The …

First-principles investigations of the Terbium oxide TbO are performed on structural, elastic,
mechanical and thermodynamic properties. The investigations are accomplished by …

In the present study we have investigated the structural properties, electronic band
dispersion, elastic constants, acoustic behavior, phonon spectrum, optical properties, and a …

Modification mechanism of the rare earth elements (RE= La, Ce, Nd and Sm) on the eutectic
Mg 2 Si phases investigated by experiments and theoretical calculations in this work …

Pb plays an important role in determining the morphologies and mechanical properties of
the Mg2Si phase in Mg-2.5 Si-x Pb alloys. As the amount of Pb increases from 0.4 wt.% to 1 …

First-principles calculations method were employed to investigate the structural, electronic,
elastic and thermodynamic properties of binary rare earth phases CeSi 2 and LaSi 2 …

We study the effect of pressure on electronic and thermoelectric properties of Mg 2 Si using
the density functional theory and Boltzmann transport equations. The variation of lattice …

The elastic constants and modulus, elastic anisotropy, Debye temperature, and sound
velocity properties of hP6-and cF24-Mg 2 X (X= Si, Ge, and Sn) compounds were …

The CALYPSO crystal structural search in combination with first-principles calculations are
performed to explore the crystalline structures and elastic properties, and superconductivity …

The electronic and optical properties of cubic antiperovskites Ca 3 MN (M= Ge, Sn, Pb, P,
As, Sb and Bi) were investigated by applying the full potential linearized augmented plane …