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Electronic structure of aluminum oxide: ab initio simulationsof α and γ phases and comparison with experimentfor amorphous films

Published online by Cambridge University Press:  30 November 2010

T. V. Perevalov ,
V. A. Gritsenko  and
V. V. Kaichev
T. V. Perevalov*
Affiliation:
Institute of Semiconductor Physics, Siberian Branch of the Russian Academy of Sciences, Academician Lavrentiev Ave. 13, 630090 Novosibirsk, Russia
V. A. Gritsenko
Affiliation:
Institute of Semiconductor Physics, Siberian Branch of the Russian Academy of Sciences, Academician Lavrentiev Ave. 13, 630090 Novosibirsk, Russia
V. V. Kaichev
Affiliation:
Boreskov Institute of Catalysis, Siberian Branch of the Russian Academy of Sciences, Academician Lavrentiev Ave. 5, 630090 Novosibirsk, Russia
*
timson@isp.nsc.ru grits@isp.nsc.ru vvk@catalysis.nsk.su
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Abstract

The electronic structure of γ-Al2O3 and α-Al2O3 has been investigated by means of the density functional theory. A comparison of the calculation results with experimental data for amorphous alumina films is also presented. The electronic structure is described in terms of band structure and density of states. It has been found that γ-Al2O3 have similar electronic structure withα-Al2O3 and amorphous Al2O3. Effective electron masses in γ-Al2O3 as well as in α-Al2O3 equal to $m_e^\ast$ ≈ 0.4 m 0 that is in a good agreement with the experimentally found tunnel electron mass in amorphous Al2O3. The heavy holes in both alumina crystals are explained by the valence band top forming by O 2p π nonbonding orbitals.

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Type
Research Article
Information
The European Physical Journal - Applied Physics , Volume 52 , Issue 3 , December 2010 , 30501
Copyright
© EDP Sciences, 2010

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