A series of full-Heusler based on rare earth Ag2YB (Y= Nd, Sm, Gd) are studied by
linearized augmented plane waves with total potential (FP-LAPW) method. We have …

In line for semiconducting electronic properties, we systematically scrutinize the likely to be
grown half-Heusler compounds XTaZ (X= Pd, Pt and Z= Al, Ga, In) for their stability and …

Superior high temperature strength, better thermodynamic stability and good workability are
some of the desirable attributes of structural materials for next generation nuclear reactors …

The structural and mechanical stability of Fe2TaAl and Fe2TaGa alloys along with the
electronic properties are explored with the help of density functional theory. On applying …

Half-Heuslers (HH) have found ever-increasing popularity as high temperature
thermoelectric (TE) materials. In this paper, the electron and phonon transport equations are …

An investigation of the structural, mechanical, electronic, magnetic, and thermomagnetic
properties of Co 2 A 1− x B x Al full Heusler alloys (where A, B= Cr, Mn, and Fe, and x …

In search for novel magnetic materials, we discuss the computer estimation of structural,
electronic, mechanical, thermodynamic and magnetic properties of yet-to-be synthesized but …

We report the strain dependent electronic, phonon and thermoelectric properties of Li-based
Half-Heusler compounds. A direct bandgap of 1.50 eV (for CuLiS) and 1.03 eV (for CuLiTe) …

DFT based structural optimizations and cohesive energies of novel Co-based Heusler
compounds confirm the stability of these alloys in L2 1 phase (Cu 2 MnAl prototype). Later …

The thermoelectric properties of novel ternary half Heusler compound HfRhSb has been
studied by using the density functional theory (DFT) in combination with Boltzmann transport …