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Title: Electronic structure study of TiB{sub 2} and Ti{sub 2}B

In this paper, the electronic properties of TiB{sub 2} and Ti{sub 2}B are computed within the framework of Density Functional Theory (DFT) based on Linear Combination of Atomic Orbitals (LCAO) method. In the present calculations, the generalized gradient approximation (GGA) proposed by Perdew-Burke-Erenzerhof (PBE) and Becke’s scheme are considered to treat the correlation and exchange effects respectively. TiB{sub 2} crystallizes in the hexagonal AlB{sub 2} type structure which is designated as C32 with the space group P6/mmm. While the crystal structure of Ti{sub 2}B described in this paper is isomorphous to the body centered tetragonal (Al{sub 2}Cu - type) structure with space group I4/mcm.
Authors:
;  [1] ; ;  [2]
  1. Department of Physics, Banasthali University, Banasthali-304022 (India)
  2. Department of Pure and Appied Physics, University of Kota, Rajasthan-324010 (India)
Publication Date:
OSTI Identifier:
22490466
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1665; Journal Issue: 1; Conference: 59. DAE solid state physics symposium 2014, Tamilnadu (India), 16-20 Dec 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ALUMINIUM BORIDES; APPROXIMATIONS; CORRELATIONS; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; HEXAGONAL LATTICES; LCAO METHOD; TETRAGONAL LATTICES; TITANIUM BORIDES