Comparison of functionals for metal hexaboride band structure calculations

Alarco, Jose A., Talbot, Peter Cade, & Mackinnon, Ian D.R. (2014) Comparison of functionals for metal hexaboride band structure calculations. Modelling and Numerical Simulation of Material Science, 4(2), pp. 53-69.

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Abstract

Density functional calculations of the electronic band structure for superconducting and semi-conducting metal hexaborides are compared using a consistent suite of assumptions and with emphasis on the physical implications of computed models. Spin polarization enhances mathematical accuracy of the functional approximations and adds significant physical meaning to model interpretation. For YB6 and LaB6, differences in alpha and beta projections occur near the Fermi energy. These differences are pronounced for superconducting hexaborides but do not occur for other metal hexaborides.

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ID Code: 68831
Item Type: Journal Article
Refereed: Yes
Keywords: metal hexaborides, density functional theory, spin polarisation, superconductivity, band structure
DOI: 10.4236/mnsms.2014.42008
ISSN: 2164-5345
Subjects: Australian and New Zealand Standard Research Classification > PHYSICAL SCIENCES (020000) > CONDENSED MATTER PHYSICS (020400) > Condensed Matter Modelling and Density Functional Theory (020403)
Australian and New Zealand Standard Research Classification > PHYSICAL SCIENCES (020000) > CONDENSED MATTER PHYSICS (020400) > Electronic and Magnetic Properties of Condensed Matter; Superconductivity (020404)
Australian and New Zealand Standard Research Classification > CHEMICAL SCIENCE (030000) > THEORETICAL AND COMPUTATIONAL CHEMISTRY (030700)
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > Institutes > Institute for Future Environments
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Copyright Owner: Copyright 2014 by authors and Scientific Research Publishing Inc.
Copyright Statement: This work is licensed under the Creative Commons Attribution International License (CC BY).
Deposited On: 31 Mar 2014 02:07
Last Modified: 03 Apr 2014 05:03

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