Theoretical predictions of the electronic, optical and thermodynamic properties of the C40-type TMSi2 (TM = V, Nb and Ta) disilicides
Chen Yang, Yuyu Wu, Yonghua Duan
Topics & Concepts
Materials scienceMulliken population analysisDielectricRefractive indexAnisotropyPhononDensity functional theoryElectronic structureElectronic band structureDispersion (optics)Density of statesCondensed matter physicsThermodynamicsOpticsComputational chemistryOptoelectronicsPhysicsChemistrySemiconductor materials and interfacesBoron and Carbon Nanomaterials ResearchMolecular Junctions and Nanostructures