Premium
Effect of substituted IIIB transition metals on the energy gap of α‐Al 2 O 3 by first‐principle calculations
Author(s) -
Benam M. R.,
Rahnamaye Aliabad H. A.,
Hosseini S. M.
Publication year - 2006
Publication title -
physica status solidi (a)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.532
H-Index - 104
eISSN - 1862-6319
pISSN - 1862-6300
DOI - 10.1002/pssa.200566004
Subject(s) - ionic radius , corundum , transition metal , density functional theory , band gap , plane wave , condensed matter physics , chemistry , density of states , ionic bonding , radius , thermodynamics , materials science , metal , computational chemistry , physics , mineralogy , metallurgy , quantum mechanics , catalysis , ion , biochemistry , computer security , organic chemistry , computer science
Self‐consistent band structure and density of states calculations were performed for the pure alumina (corundum phase) and the aluminates α‐Al 2– x T x O 3 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)