Electronic properties of vanadium pentoxide by inelastic scattering method

Abstract

We present measurements of electron momentum density (EMD) of V2O5 employing a lowest intensity 100 mCi 241Am Compton spectrometer. The experimental Compton profile is compared with those deduced using density functional theory with local density approximation (LDA) and revised functional of Perdew-Burke-Ernzerhof for solids (PBEsol) as facilitated in the linear combination of atomic orbitals (LCAO) method. On the basis of goodness of fitting, we observed that the theoretical EMDs derived using PBEsol scheme shows a close agreement with the experimental EMD than that of LDA. Going above EMDs, we have also computed the energy bands and density of states of V2O5 using PBEsol scheme. An analysis of energy bands shows the valence band maximum at T point and conduction band minimum at Γ point of the Brillouin zone. Calculated indirect energy band gaps of V2O5 are 1.63 and 1.58 eV using PBEsol and LDA schemes, respectively. Therefore, the band gap derived using PBEsol scheme is close to experimental band gap value 2.3 eV, confirming the use of applicability of PBEsol model for V2O5 type of materials.