Effect of substituted IIIB transition metals on the energy gap of α-Al2O3 by first-principle calculations

Self‐consistent band structure and density of states calculations were performed for the pure alumina (corundum phase) and the aluminates α‐Al2–x Tx O3 where T is a transition metal and stands for Sc, Y, La and Ac with x = 0.5. In this study we have employed the full potential linear augmented plane...

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Veröffentlicht in:	Physica status solidi. A, Applications and materials science Applications and materials science, 2006-07, Vol.203 (9), p.2223-2228
Hauptverfasser:	Benam, M. R., Rahnamaye Aliabad, H. A., Hosseini, S. M.
Format:	Artikel
Sprache:	eng
Schlagworte:	71.15.Mb 71.20.Ps Condensed matter: electronic structure, electrical, magnetic, and optical properties Electron density of states and band structure of crystalline solids Electron states Exact sciences and technology Other inorganic compounds Physics
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container_issue	9
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container_title	Physica status solidi. A, Applications and materials science
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creator	Benam, M. R. Rahnamaye Aliabad, H. A. Hosseini, S. M.
description	Self‐consistent band structure and density of states calculations were performed for the pure alumina (corundum phase) and the aluminates α‐Al2–x Tx O3 where T is a transition metal and stands for Sc, Y, La and Ac with x = 0.5. In this study we have employed the full potential linear augmented plane wave (FPLAPW) with generalized gradient approximations (GGA) based on the density functional theory (DFT). The results show that the size of the band gap in these alloys decreases considerably and these reductions are related to the ionic radius of the substituted transition metal. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
doi_str_mv	10.1002/pssa.200566004
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title	Effect of substituted IIIB transition metals on the energy gap of α-Al2O3 by first-principle calculations
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