Reshak, A. H. and Kamarudin, H. and Auluck, S. (2015) Electronic structure of alkali-metal/alkaline-earth-metal fluorine beryllium borate NaSr3Be3B3O9F4 single crystal: DFT approach. Optical Materials , 48. pp. 25-30. ISSN 0925-3467

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Abstract

The electronic band structure, total and angular momentum resolved projected density of states for NaSr3Be3B3O9F4 are calculated using the all-electron full potential linearized augmented plane wave plus local orbitals (FP-LAPW + lo) method. The calculations are performed within four exchange correlations namely; local density approximation (LDA), general gradient approximation (PBE-GGA), Engel Vosko generalized gradient approximation (EVGGA) and the recently modified Becke Johnson potential (mBJ). Calculations suggest that NaSr3Be3B3O9F4 is a direct wide band gap semiconductor. The exchange correlations potentials exhibit significant influence on the value of the energy gap being about 4.82 eV (LDA), 5.16 eV (GGA), 6.20 (EVGGA) and 7.20 eV (mBJ). The mBJ approach succeed by large amount in bringing the calculated energy gap closer to the experimental one (7.28 eV). The angular momentum resolved projected density of states shows the existence of a strong hybridization between the various orbitals. In additional we have calculated the electronic charge density distribution in two crystallographic planes namely (101) and (00-1) to visualized the chemical bonding characters.

Item Type:	Article
Uncontrolled Keywords:	Optical materials Electronic materials Inorganic compounds Crystal structure Semiconductivity Wide band gap
Subjects:	Materials Science Optics
Divisions:	UNSPECIFIED
Depositing User:	Dr. Rajpal Walke
Date Deposited:	22 Sep 2016 06:46
Last Modified:	22 Sep 2016 06:46
URI:	http://npl.csircentral.net/id/eprint/1798

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