Theoretical prediction on the structural, electronic, and polarization properties of tetragonal B12ZnTiO6

Hai Wang, Haitao Huang, Wei Lu, Helen L.W. Chan, Biao Wang, C. H. Woo

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Abstract

We present first-principles investigations on the structural, electronic, and polarization properties of B12ZnTiO6using density-functional theory within the generalized gradient approximation. The theoretical structure we obtained confirms the extra large tetragonality observed by experiment. The materials exhibit a semiconductor behavior with an indirect band gap determined by the occupied O 2p and unoccupied Bi 6p states. There are strong hybridization effects between Bi-O ions, as well as Ti-O and Zn-O ones. The resulting covalent bondings, having a PbTiO3-type two-dimensional character, strengthen each other and favor the coupling between the tetragonal distortion of unit cell and the off-center displacement of A and B -site cations and O anions due to the existence of Zn, and result in the large tetragonality of this compound. Berry-phase calculation gives the polarization as high as 122 μC/ cm2.
Original languageEnglish
Article number053713
JournalJournal of Applied Physics
Volume105
Issue number5
DOIs
Publication statusPublished - 24 Mar 2009

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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