Spin polarized DFT calculations of metal borides


Autoria(s): Alarco, Jose A.; Talbot, Peter C.; Mackinnon, Ian D. R.
Contribuinte(s)

Manghnani, Murli

Yucel, Onuralp

Data(s)

31/08/2014

Resumo

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.

Formato

application/pdf

Identificador

http://eprints.qut.edu.au/75976/

Publicador

University of Hawaii

Relação

http://eprints.qut.edu.au/75976/1/ISBB-Alarco-2014.pdf

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.

Direitos

Copyright 2014 Please consult the authors

Fonte

School of Chemistry, Physics & Mechanical Engineering; Institute for Future Environments; Science & Engineering Faculty

Palavras-Chave #030303 Optical Properties of Materials #030307 Theory and Design of Materials #metal borides #density functional theory #band structure #phonon dispersion
Tipo

Conference Item