Thermoelectric materials are capable of converting waste heat into electricity. Half-Heusler
materials, as one of the promising candidates for thermoelectrics, have a relatively low figure …

The effect of (Be-and P-) dopant has been investigated on the electronic structure and
optoelectronic properties of LiMgN alloy, where the (Be and P) amount is 6.25%. The LiMgN …

The ab-initio calculations were performed using density functional theory (DFT) as
implemented in the Quantum ESPRESSO (QE) code. Lattice parameter mismatch was …

In the present study, the density functional theory and the ab initio method in projector
augmented wave (PAW) pseudopotentials framework have been used to calculate the …

To meet the ever-increasing renewable energy demand Half-Heusler (HH) materials can be
a potential candidate. Heusler materials are seeking popularity as efficient high-temperature …

Elastic anisotropy, mechanical, lattice dynamics, and electronic properties of MPdZ (M= Hf,
Zr, Ti; Z= Sn, Ge, Si) compounds have all been computed from first principles. All …

In this paper, we have studied the structural, mechanical, electronic, magnetic and
thermodynamical properties of the Heusler alloys CoNbTiX (X= A l, G a, I n). We used full …

First-principles calculation investigated the structural, electronic, mechanical,
thermodynamic, optical properties and the lattice dynamics of 18 valence electron half …

We report the lattice dynamics and thermodynamic properties of ScXSb (X= Ni, Pd, Pt) half
Heusler compounds. Calculations for the structural and electronic properties were …

The implementation of thermal barriers in thermoelectric materials improves their power
conversion rates effectively. For this purpose, material boundaries are utilized and …