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Fragment approach to the electronic structure of tau -boron allotrope

Karmodak, Naiwrit and Jemmis, Eluvathingal D (2017) Fragment approach to the electronic structure of tau -boron allotrope. In: PHYSICAL REVIEW B, 95 (16).

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Official URL: http://dx.doi.org/10.1103/PhysRevB.95.165128

Abstract

The presence of nonconventional bonding features is an intriguing part of elemental boron. The recent addition of tau boron to the family of three-dimensional boron allotropes is no exception. We provide an understanding of the electronic structure of t boron using a fragment molecular approach, where the effect of symmetry reduction on skeletal bands of B-12 and the B-57 fragments are examined qualitatively by analyzing the projected density of states of these fragments. In spite of the structural resemblance to beta boron, the reduction of symmetry from a rhombohedral space group to the orthorhombic one destabilizes the bands and reduces the electronic requirements. This suggests the presence of the partially occupied boron sites, as seen for a beta boron unit cell, and draws the possibility for the existence of different energetically similar polymorphs. tau boron has a lower binding energy than beta boron.

Item Type: Journal Article
Additional Information: Copy right for this article belongs to the AMER PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Depositing User: review EPrints Reviewer
Date Deposited: 25 May 2017 09:53
Last Modified: 25 May 2017 09:53
URI: http://eprints.iisc.ac.in/id/eprint/57055

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