Spin polarized DFT calculations of metal borides

Alarco, Jose A., Talbot, Peter C., & Mackinnon, Ian D. R. (2014) Spin polarized DFT calculations of metal borides. In Manghnani, Murli & Yucel, Onuralp (Eds.) 18th International Symposium on Boron, Borides and Related Materials (ISBB 2014), 31 August - 5 September 2014, Honolulu, Hawaii, USA.


The metal borides, in particular the diborides and hexaborides, contain stoichiometric forms that include insulators, semiconductors and superconductors. In addition, their end-member structures have high symmetry and two atoms although, in general, substitution(s) of multi-valent ions into the metal site occurs consistent with Vegard’s law. These characteristics allow for fundamental comparison of important physical properties such as superconductivity and insulation within a relatively simple structure type. Our early work1,2 has demonstrated this for the hexaborides and this work compares similar attributes across a broader suite of boride structures. In all cases, theoretical calculations are referenced to structures determined via high resolution neutron or X-ray diffraction experiments.

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ID Code: 75976
Item Type: Conference Item (Presentation)
Refereed: No
Additional URLs:
Keywords: metal borides, density functional theory, band structure, phonon dispersion
ISBN: 9780692282953
Subjects: Australian and New Zealand Standard Research Classification > CHEMICAL SCIENCE (030000) > MACROMOLECULAR AND MATERIALS CHEMISTRY (030300) > Optical Properties of Materials (030303)
Australian and New Zealand Standard Research Classification > CHEMICAL SCIENCE (030000) > MACROMOLECULAR AND MATERIALS CHEMISTRY (030300) > Theory and Design of Materials (030307)
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 Please consult the authors
Deposited On: 09 Sep 2014 23:46
Last Modified: 09 Sep 2014 23:47

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