Band structure of indium oxide: Indirect versus direct band gap

Paul Erhart; Andreas Klein; Russell G. EgdellKarsten Albe

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Band structure of indium oxide: Indirect versus direct band gap

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The nature of the band gap of indium oxide is still a matter of debate. Based on optical measurements the presence of an indirect band gap has been suggested, which is 0.9 to 1.1 eV smaller than the direct band gap at the Γ point. This could be caused by strong mixing of O 2p and In 4d orbitals off Γ. We have performed extensive density functional theory calculations using the LDA+ U and the GGA+U methods to elucidate the contribution of the In 4d states and the effect of spin-orbit coupling on the valence band structure. Although an indirect band gap is obtained, the energy difference between the overall valence band maximum and the highest occupied level at the Γ point is less than 50 meV. It is concluded that the experimental observation cannot be related to the electronic structure of the defect free bulk material.

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《Physical review, B. Condensed matter and materials physics》 |2007年第15期|153205.1-153205.4|共9页
作者
Paul Erhart; Andreas Klein; Russell G. EgdellKarsten Albe;
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作者单位

Institut fuer Materialwissenschaft, Technische Universitaet Darmstadt, D-64287 Darmstadt, Germany;

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正文语种英语
中图分类固体物理学;
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density functional theory; local density approximation; gradient and other corrections; spin-orbit coupling; zeeman and stark splitting; jahn-teller effect; semiconductor compounds;

Band structure of indium oxide: Indirect versus direct band gap

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