Our site saves small pieces of text information (cookies) on your device in order to deliver better content and for statistical purposes. You can disable the usage of cookies by changing the settings of your browser. By browsing our site without changing the browser settings you grant us permission to store that information on your device.
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
(2023): 0.5 - 2023 Journal Citation Reports (Clarivate Analytics, 2024)
Active accounts were imported to the new platform and assigned a random password by default. In order to access your account you need to access the login page and go through the Lost Password dialog (involves the system sending you an email with instructions) in order to reset your password. This step is necessary as passwords are kept in hashed form and the new platform uses modern hashing algorithms incompatible with the previous ones.