Electronic structure Density functional theory 9 Calculations 4 Energy gap 4 Density-functional-theory 3 First principles 3 Optical properties 3 Perturbation techniques 3 Ternary alloys 3 Titanium alloys 3 18 valance electron count rule 2 Absorption spectroscopy 2 Aliovalent substitution 2 Atoms 2 Boltzmann equation 2 Chemical bonds 2 Computation theory 2 Dynamics 2 Electron count 2 Electronic properties 2 Electronic structure and optical properties 2 Electrons 2 First-principles 2 Generalized gradient approximations 2 Hafnium alloys 2 Half heusler alloy 2 Half-Heusler alloys 2 L-values 2 Lattice vibrations 2 Light absorption 2