1. ELECTRONIC STRUCTURE OF RELAXOR PMN.
- Author
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Yang, K., Wang, C. L., and Li, J. C.
- Subjects
- *
ELECTRONIC structure , *DENSITY functionals , *FERROELECTRIC crystals , *PEROVSKITE , *ELECTRON distribution - Abstract
We perform density functional theory method to study the electronic structure of relaxor ferroelectrics Pb(Mg 1/3 Nb 2/3 )O 3 . An ordered perovskite structure based supercell was examined with the B sites Nb-Mg-Nb stacking along the [001] direction. Band structure, density of states and electron density have been obtained. The calculated band gap is a direct one with the value of 1.05 eV. It is found that the Mg-O bond presents no covalency, whereas there is a considerable Nb-O covalent bonding. The different B-O bonding characters might be responsible for the relaxor properties of Pb(Mg 1/3 Nb 2/3 )O 3 crystal. [ABSTRACT FROM AUTHOR]
- Published
- 2006
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