Electronic structure, optical properties and Compton profiles of RuO2: Performance of PBEsol exchange–correlation approximation

摘要: Abstract We present first ever electron momentum density of RuO 2 using 20 Ci 137 Cs (661.65 keV) Compton spectrometer at a resolution (Gaussian FWHM) 0.34 a.u. The experimental profile (CP) has been compared with the theoretical profiles computed linear combination atomic orbitals (LCAO) within framework Hartree–Fock scheme and functional theory. Comparison CPs demonstrates usefulness revised Perdew–Burke–Ernzerhof (so called PBEsol) in computing electronic properties . energy bands states are also reported LCAO full potential linearized augmented plane wave (FP-LAPW) method PBEsol approximation. complex dielectric functions FP-LAPW explained terms transitions bands. Our results for show good agreement available data confirm Drude like behavior Fermi surface structure reflectivity spectra found to be tune measurements.