Citation
S. Matsushima et al., First-principles energy band calculation for ZnSb2O6 with trirutile-type structure, CHEM LETT, (10), 2001, pp. 1010-1011
Citations number
7
Categorie Soggetti
Chemistry
Journal title
CHEMISTRY LETTERS
ISSN journal
03667022
→ ACNP
Issue
10
Year of publication
2001
Pages
1010 - 1011
Database
ISI
SICI code
0366-7022(20011005):10<1010:FEBCFZ>2.0.ZU;2-8
Abstract
The electronic structure of ZnSb2O6 is calculated by using the FLAPW method
and the DV-X alpha 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 c
onduction band is mainly constructed from Sb 5s orbitals which have large s
patial extent. Therefore, ZnSb2O6 crystal is expected to have large electro
n mobility with doping carriers.