Density functional theory Density-functional-theory 9 Electronic structure 9 Computation theory 8 Energy gap 7 Calculations 5 First principles 4 Graphene 4 Thermal conductivity 4 Boltzmann equation 3 Generalized gradient approximations 3 Perturbation techniques 3 Phonons 3 Structural properties 3 Ternary alloys 3 Titanium alloys 3 18 valance electron count rule 2 Absorption spectroscopy 2 Aliovalent substitution 2 Amines 2 Atoms 2 Carbon 2 Carbon Quantum Dots 2 Carbon quantum dots 2 Chemical bonds 2 Color 2 Computational chemistry 2 Cost effectiveness 2 Design for testability 2 Dopamine 2