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Advances in Condensed Matter Physics
Volume 2013, Article ID 415726, 6 pages
http://dx.doi.org/10.1155/2013/415726
Research Article

Electronic Structure and Momentum Density of BaO and BaS

1Department of Physics, University of Rajasthan, Jaipur 302004, India
2Faculty of Sciences, Manipal University Jaipur, Jaipur 302007, India
3Department of Pure & Applied Physics, University of Kota, Kota 324010, India

Received 25 May 2013; Accepted 24 August 2013

Academic Editor: Dilip Kanhere

Copyright © 2013 R. Kumar et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

The electronic structure and electron momentum density distribution in BaO and BaS are presented using Compton spectroscopy. The first-ever Compton profile measurements on polycrystalline BaO and BaS were performed using 59.54 keV gamma-rays. To interpret the experimental data, we have computed the theoretical Compton profiles of BaO and BaS using the linear combination of atomic orbitals method. In the present computation, the correlation scheme proposed by Perdew-Burke-Ernzerhof and the exchange scheme of Becke were considered. The hybrid B3PW and Hartree-Fock based profiles were also computed for both compounds. The ionic configurations are performed to estimate the charge transfer on compound formation, and the present study suggests charge transfer from Ba to O and S atoms. On the basis of equal-valence-electron-density profiles, it is found that BaO is more ionic as compared to BaS.