In this study, quaternary Heusler alloys CoFeCrZ (Z= Si, As, Sb) were investigated based on
the modified Becke–Johnson exchange potential. The electronic structures demonstrated …

Ferroelectric Bi Fe O 3 is promising for photovoltaic applications, especially in regard to the
exploitation of ferroelectric photovoltaic effects for charge separation. However, its large …

Abstract The Quaternary Heusler alloys CoFeXAs (X= Cr, Mn and V) fully spin-polarized with
half-metallic stability, show low direct band gap, high absorption in the ultraviolet light, high …

In the present work, the structural, electronic, magnetic, mechanical, thermodynamic, and
thermoelectric properties of cubic perovskite BaBkO 3 were investigated within the …

Using the density functional theory methodology, we have thoroughly examined KRu4As12
and KRu4Sb12 skutterudites, including their structural, electronic, mechanical, transport …

Transition metal (TM) doping ZnS and CdS have attracted extensive research interests due
to their potential spintronic applications. Most of these theoretical and experimental analyses …

The ground state properties along with thermodynamic and thermoelectric properties of
quaternary CoFeCrAs alloy within the ordered LiMgPdSn-type structure have been …

The structural, electronic and optical properties of pure ZnO and Er-doped ZnO are
investigated by density functional theory (DFT) with generalized gradient approximation plus …

Structural, electronic and optical properties of pure and Ga doped ZnO (GZO), with different
concentrations (x= 6.25%, 12.5% and 25%) are investigated by the ab initio full-potential …

Recently a noteworthy development in the thermoelectric performance of skutterudites has
been achieved by implementing void fillers in the caged structures. In present work, we …