Compton profiles and Mulliken’s populations of cobalt, nickel and copper tungstates: Experiment and theory

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• 作者：B.S. Meena^a ; N.L. Heda^b ; Kishor Kumar^a ; Samir Bhatt^a ; H.S. Mund^a ; B.L. Ahuja^a ; ^{blahuja@yahoo.com" class="auth_mail" title="E-mail the corresponding author}
• 关键词：X-ray scattering ; Electron momentum density ; Band structure calculations ; Density functional theory
• 刊名：Physica B: Physics of Condensed Matter
• 出版年：2016
• 出版时间：1 March 2016
• 年：2016
• 卷：484
• 期：Complete
• 页码：1-6
• 全文大小：967 K

文摘

We present the first ever studies on Compton profiles of AWO₄ (A=Co, Ni and Cu) using 661.65 keV γ-rays emitted by ¹³⁷Cs source. The experimental momentum densities have been employed to validate exchange and correlation potentials within linear combination of atomic orbitals (LCAO) method. Density functional theory (DFT) with local density approximation and generalized gradient approximation and also the hybridization of Hartree-Fock and DFT (B3LYP and PBE0) have been considered under LCAO scheme. The LCAO-B3LYP scheme is found to be in better agreement with the experimental data than other approximations considered in this work, suggesting applicability of B3LYP approach in predicting the electronic properties of these tungstates. The Mulliken’s population (MP) data show charge transfer from Co/Ni/Cu and W to O atoms. The experimental profiles when normalized to same area show almost similar localization of 3d electrons (in real space) of Ni and Cu which is lower than that of Co in their AWO₄ environment.