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We calculated the optical response of metallic and insulating VO2 using theLDA approach. The band structure calculation was based in the full-potentiallinear-muffin-tin method. The imaginary part of the dielectric function e2(w)is related to the different optical transitions. The Drude tail in thecalculation of the metallic phase corresponds to intra-band d-d transitions.The calculation in the insulating phase is characterized by the transitions tothe d||* band. The low frequency features, 0.0-5.0 eV, correspond to V 3d-V 3dtransitions, whereas the high frequency structures, 5.0-12 eV, are related to O2p-V 3d transitions. The calculation helps to explain the imaginary part of thedielectric function e2(w), as well as the electron-energy-loss and reflectancespectra. The results reproduce not only the energy position and relativeintensity of the features in the spectra, but also the main changes across themetal-insulator transition and the polarization dependence. The main differenceis a shift of about 0.6 eV in the calculation of the insulating phase. Thisdiscrepancy arises because the LDA calculation underestimates the value of theband gap

Optical response of metallic and insulating VO2calculated with the LDA approach

Optical response of metallic and insulating VO₂calculated with the LDA approach