Electron momentum distribution and electronic response of ceramic borides

• Published in: Physica. B, Condensed matter Vol. 509; pp. 16 - 23
• Main Authors: Heda, N.L., Meena, B.S., Mund, H.S., Sahariya, Jagrati, Kumar, Kishor, Ahuja, B.L.
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 15-03-2017; Elsevier BV
• Subjects: Borides; Ceramic compounds; Ceramics; Charge transfer; Condensed matter physics; Data transfer (computers); Density functional theory; Electronics; Energy bands; Fermi surfaces; Hafnium; Transition metals; X-ray scattering; Density functional theory; X-ray scattering; Ceramic compounds
• ISSN: 0921-4526; 1873-2135
• DOI: 10.1016/j.physb.2016.12.029

Isotropic Compton profiles of transition metal based ceramics TaB and VB have been measured using 137Cs (661.65keV) γ-ray Compton spectrometer. The experimental momentum densities are compared with those deduced using linear combination of atomic orbitals (LCAO) with Hartree-Fock (HF), density functional theory (DFT) with Wu-Cohen generalized gradient approximation (WCGGA) and also the hybridization of HF and DFT (namely B3PW and PBE0) schemes. It is found that LCAO-DFT-WCGGA scheme based profiles give an overall better agreement with the experimental data, for both the borides. In addition, we have computed the Mulliken's population (MP) charge transfer data, energy bands, density of states and Fermi surface topology of both the borides using full potential-linearized augmented plane wave (FP-LAPW) and LCAO methods with DFT-WCGGA scheme. Cross-overs of Fermi level by the energy bands corresponding to B-2p and valence d-states of transition metals lead to metallic character in both the compounds. Equal-valence-electron-density profiles and MP analysis suggest more ionic character of VB than that of TaB.