Electronic Structure of InTaO_4 with Monoclinic Structure
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From a first-principles band calculation, InTaO<SUB>4</SUB> is predicted to be an indirect-gap material, because the valence band maximum (VBM) is located in the middle point on the ZD line and the conduction band minimum (CBM) in the middle point on the DX line. The valence band with the width ca. 6.0 eV is mainly constructed from O 2p orbitals hybridized with In4d5s5p and Ta5d orbitals, whereas the lower conduction band is constructed from Ta5d orbitals.
- Chemistry Letters
Chemistry Letters 32(1), 64-65, 2003-01-05
The Chemical Society of Japan