Fragment approach to the electronic structure of τ-boron allotrope

Naiwrit Karmodak and Eluvathingal D. Jemmis
Phys. Rev. B 95, 165128 – Published 19 April 2017
PDFHTMLExport Citation

Abstract

The presence of nonconventional bonding features is an intriguing part of elemental boron. The recent addition of τ boron to the family of three-dimensional boron allotropes is no exception. We provide an understanding of the electronic structure of τ boron using a fragment molecular approach, where the effect of symmetry reduction on skeletal bands of B12 and the B57 fragments are examined qualitatively by analyzing the projected density of states of these fragments. In spite of the structural resemblance to β 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 β boron unit cell, and draws the possibility for the existence of different energetically similar polymorphs. τ boron has a lower binding energy than β boron.

  • Figure
  • Figure
  • Figure
  • Figure
  • Received 19 November 2016

DOI:https://doi.org/10.1103/PhysRevB.95.165128

©2017 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Naiwrit Karmodak and Eluvathingal D. Jemmis*

  • Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore-560012, Karnataka

  • *jemmis@ipc.iisc.ernet.in

Article Text (Subscription Required)

Click to Expand

Supplemental Material (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 95, Iss. 16 — 15 April 2017

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×