Density functional theory 9 Density-functional-theory Calculations 4 Electronic structure 3 Energy gap 3 18 valance electron count rule 2 Aliovalent substitution 2 Atoms 2 Boltzmann equation 2 Computation theory 2 Dynamics 2 Electron count 2 Electrons 2 First principles 2 Hafnium alloys 2 Half heusler alloy 2 Half-Heusler alloys 2 L-values 2 Lattice vibrations 2 Materials properties 2 Pentanary 2 Perturbation techniques 2 Phonon scattering 2 Phonons 2 Structural properties 2 Ternary alloys 2 Thermal conductivity 2 Thermoelectric transport properties 2 Titanium alloys 2 Valence electron 2