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S. J. MOUSAVI1,*
The electronic properties of a single Cr impurity in 2 3 Al O are studied by means of supercell total-energy calculations using a first-principles method based on density-functional theory. The calculations were performed using the full potential– linearized augmented plane wave (FP-LAPW) with the GGA, LSDA and LSDA+U methods. The calculated value of the first excitation from the occupied impurity state to the conduction band was reproduced well by LSDA+U method, while GGA and LSDA yielded values that were less than the experimental value..
Cr Impurity, Electronic Structure, LSDA+U, DFT.
S. J. MOUSAVI, The effect of Cr impurity on electronic structure of the Al2O3 by first principles, Optoelectronics and Advanced Materials - Rapid Communications, 7, 1-2, January-February 2013, pp.74-76 (2013).
Submitted at: Oct. 13, 2012
Accepted at: Feb. 20, 2013
Optoelectronics and Advanced Materials - Rapid Communications
(2022): 0.5 - 2022 Journal Citation Reports (Clarivate Analytics, 2023)
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