Structural, electronic, magnetic, mechanical and lattice dynamical properties of XCoBi (X: Ti,
Zr, Hf) Half-Heusler compounds have been investigated according to density functional …

Accurate evaluation of lattice thermal conductivity is usually a tough task from the theoretical
side, especially for alloyed systems with fractional stoichiometry. Using the tetradymite family …

Half-Heusler (HH) alloys are an important and well-studied class of thermoelectric,
magnetic, and spintronic materials. However, few studies have reported on thermal …

(Hf, Zr, Ti) Co (Sb, Sn) Solid solutions were prepared by mechanical-alloying followed by hot-
press method as an attempt to reduce Hf concentration and therefore the material's cost …

Lattice thermal conductivity is a key property of materials for applications ranging from
thermal barrier coatings to thermoelectric conversion. In principle, the thermal conductivity …

Half-Heusler compounds usually exhibit relatively higher lattice thermal conductivity that is
undesirable for thermoelectric applications. Here we demonstrate by first-principles …

The figure-of-merit of p-type half-Heusler alloys is low due to high effective charge carrier
mass and concentration. To offset this decrease a composite strategy has been adopted …

Co-based half-Heusler alloys CoHfZ (Z: Sb, Sn) are investigated under density functional
formalism by using the Quantum Espresso and BoltzTrap packages. Unit cell relaxation and …

In this work, we have studied the effect of temperature on structural, magnetic, electronic,
elastic, thermodynamical properties of half-Heusler CoMnSb by using density functional …

The current study is based on the theoretical investigation of the thermoelectric properties of
d 0 half-Heusler (HH) alloys GeKCa and GeKSr using Density Functional Theory (DFT). The …