There is a need for an advanced and novel new generation thermoelectric materials with
improved properties over conventional systems. This work describes the solid-state …

In the present study we successfully performed the density functional computation to explore
the structural, electronic and magnetic properties of newly tailored Co 2 RhSi and Co 2 RuSi …

We report the structural stability and half-metallicity of the half-Heusler alloy CoMnSe via the
density functional theory (DFT). The γ-phase ferromagnetic of CoMnSe is more energetically …

The structural, electronic, optical, and thermo-electric properties of LuNiBi and LuNiSb Half-
Heusler have been studied using a full potential linearized augmented plane-wave (FP …

We report the structural, electronic, optical and thermoelectric properties of half-Heusler
compound RbScSn within density functional theory (DFT) as implemented in Wien2k and …

The electronic, optical, and transport properties of new d0 half-Heusler alloys SiLiX (X= Ca,
Sr) were studied by using the first-principles method and semi-classical Boltzmann theory …

We combine the first-principle calculations, based on the density functional theory, and
Boltzmann transport theory to investigate the structural, electronic and thermoelectric of …

We studied the structural, electronic, phonon spectrum and thermoelectric properties of
ternary LuMSb (M= Ni, Pd, Pt) half Heusler compounds by using first principles method. The …

In the current study, it is aimed to scrutinize the physical properties of LiBeX (X= Sb, Bi)
compounds in detail. Density‐functional‐theory‐based WIEN2k and the Vienna Ab initio …

Abstract The half-Heusler alloy NiVSi is investigated theoretically by using first-principles
calculations based on the density functional theory (DFT). For a better description of the …