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Study on electron momentum density of zinc and cadmium molybdates: First principles calculations and Compton spectroscopy
Author(s) -
Sharma Khushboo,
Mund H. S.,
Kumar Kishor,
Talreja Sonal,
Ahuja B. L.
Publication year - 2016
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201600069
Subject(s) - linear combination of atomic orbitals , local density approximation , atomic physics , compton scattering , electronic band structure , electron , physics , density of states , electronic structure , population , atomic orbital , chemistry , condensed matter physics , quantum mechanics , demography , sociology
We report first‐ever Compton profiles of ZnMoO 4 and CdMoO 4 measured using photons of 661.65 keV emitted by 20 Ci 137 Cs γ‐ray source. To interpret the experimental momentum densities, we have also computed the electronic properties which include band structure, density of states (DOS), electron momentum density, Mulliken's population (MP), and anisotropy in Compton profiles using linear combination of atomic orbitals (LCAO) scheme with density functional theory. In addition, more accurate energy bands and DOS have been computed using full‐potential linearized augmented plane wave method with modified Becke–Johnson potential (FP‐LAPW‐mBJ). The band gap values of ZnMoO 4 and CdMoO 4 calculated using FP‐LAPW‐mBJ approximation were found to be close to available experimental data. It is seen that momentum densities computed using LCAO scheme with PBEsol approximation gives a better agreement with the present measurements than other DFT approximations considered in the present work. On the basis of equal‐valence‐electron‐density profiles, it is seen that ZnMoO 4 has more covalent nature than CdMoO 4 which is in tune with the present integrated DOS and Mulliken's population data.