Electronic properties and Compton scattering studies of monoclinic tungsten dioxide

We present the first ever Compton profile measurement of WO2 using a 20 Ci Cs-137 gamma-ray source. The experimental data have been used to test different approximations of density functional theory in linear combination of atomic orbitals (LCAO) scheme. It is found that theoretical Compton profile deduced using generalized gradient approximation (GGA) gives a better agreement than local density approximation and second order GGA. The computed energy bands, density of states and Mulliken's populations (MP) data confirm a metal-like behavior of WO2. The electronic properties calculated using LCAO approach are also compared with those obtained using full potential linearized augmented plane wave method. The nature of bonding in WO2 is also compared with isoelectronic WX2 (X=S, Se) compounds in terms of equal-valence-electron-density profiles and MP data, which suggest an increase in ionic character in the order WSe2 -> WS2 -> WO2. (C) 2014 Elsevier Ltd. All rights reserved.