Electronic Structure of Aluminum Oxide: Ab initio Simulations of α and γ Phases and Comparison with Experiment for Amorphous Films Full article
Journal |
The European Physical Journal - Applied Physics
ISSN: 1286-0042 , E-ISSN: 1286-0050 |
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Output data | Year: 2010, Volume: 52, Number: 3, Pages: 30501 Pages count : 7 DOI: 10.1051/epjap/2010159 | ||||
Tags | NEAR-SIGMA 11; OPTICAL-PROPERTIES; GATE DIELECTRICS; GRAIN-BOUNDARY; BAND-STRUCTURE; SONOS MEMORY; Al2O3; PSEUDOPOTENTIALS | ||||
Authors |
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Affiliations |
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Funding (1)
1 | Siberian Branch of the Russian Academy of Sciences | 70 |
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 with α-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.
Cite:
Perevalov T.V.
, Gritsenko V.A.
, Kaichev V.V.
Electronic Structure of Aluminum Oxide: Ab initio Simulations of α and γ Phases and Comparison with Experiment for Amorphous Films
The European Physical Journal - Applied Physics. 2010. V.52. N3. P.30501. DOI: 10.1051/epjap/2010159 WOS Scopus РИНЦ
Electronic Structure of Aluminum Oxide: Ab initio Simulations of α and γ Phases and Comparison with Experiment for Amorphous Films
The European Physical Journal - Applied Physics. 2010. V.52. N3. P.30501. DOI: 10.1051/epjap/2010159 WOS Scopus РИНЦ
Dates:
Submitted: | May 28, 2010 |
Accepted: | Aug 10, 2010 |
Published online: | Nov 30, 2010 |
Published print: | Dec 1, 2010 |
Identifiers:
Web of science | WOS:000284758400004 |
Scopus | 2-s2.0-78649849804 |
Elibrary | 16854466 |
Chemical Abstracts | 2011:185067 |
Chemical Abstracts (print) | 157:88432 |
OpenAlex | W1974203469 |