First-principles energy band calculation for ZnSb2O6 with trirutile-type structure

Shigenori Matsushima, Takumi Tanizaki, Hiroyuki Nakamura, Moriyasu Nonaka, Masao Arai

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

The electronic structure of ZnSb2O6 is calculated by using the FLAPW method and the DV-Xα method. The valence band with the width of ca. 10.5 eV is roughly classified into the two bands, where O 2p orbitals are dominant and hybridize with Zn 3d and Sb 5s orbitals. On the other hand, the lower conduction band is mainly constructed from Sb 5s orbitals which have large spatial extent. Therefore, ZnSb2O6 crystal is expected to have large electron mobility with doping carriers.

Original languageEnglish
Pages (from-to)1010-1011
Number of pages2
JournalChemistry Letters
Issue number10
DOIs
Publication statusPublished - 2001

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

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