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Compton scattering studies and electronic properties of BaTiO3.
- Source :
- AIP Conference Proceedings; 2018, Vol. 1942 Issue 1, p1-1, 1p
- Publication Year :
- 2018
-
Abstract
- We present the experimental momentum density of BaTiO<subscript>3</subscript> measured using 20 Ci <superscript>137</superscript>Cs Compton spectrometer. The experimental Compton profile (CP) has been compared with the linear combination of atomic orbitals (LCAO) based theoretical profiles for various exchange-correlation potentials. It is found that LCAO-B3PW based CP gives a better agreement with experiment than other theoretical profiles. We have also deduced the energy bands and density of states (DOS) for BaTiO<subscript>3</subscript> using LCAO-B3PW scheme. The energy bands and DOS suggest an indirect band gap in the system arising due to O-2p states of valence band and Ti-3d states of conduction band. Peculiar electronic response of this system is found to be mainly due to hybridized states of Ba-5p/5s and O-2p orbitals. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 0094243X
- Volume :
- 1942
- Issue :
- 1
- Database :
- Complementary Index
- Journal :
- AIP Conference Proceedings
- Publication Type :
- Conference
- Accession number :
- 129032621
- Full Text :
- https://doi.org/10.1063/1.5028948