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Influence of boron vacancies on phase stability, bonding and structure of MB2 (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W) with AlB2 type structure
Linkoping Univ, Thin Film Phys Div, Dept Phys Chem & Biol IFM, SE-58183 Linkoping, Sweden..ORCID iD: 0000-0001-5036-2833
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Inorganic Chemistry.
Linkoping Univ, Thin Film Phys Div, Dept Phys Chem & Biol IFM, SE-58183 Linkoping, Sweden..
2015 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 27, no 43, 435702Article in journal (Refereed) Published
Abstract [en]

Transition metal diborides in hexagonal AlB2 type structure typically form stable MB2 phases for group IV elements (M = Ti, Zr, Hf). For group V (M = V, Nb, Ta) and group VI (M = Cr, Mo, W) the stability is reduced and an alternative hexagonal rhombohedral MB2 structure becomes more stable. In this work we investigate the effect of vacancies on the B-site in hexagonal MB2 and its influence on the phase stability and the structure for TiB2, ZrB2, HfB2, VB2, NbB2, TaB2, CrB2, MoB2, and WB2 using first-principles calculations. Selected phases are also analyzed with respect to electronic and bonding properties. We identify trends showing that MB2 with M from group V and IV are stabilized when introducing B-vacancies, consistent with a decrease in the number of states at the Fermi level and by strengthening of the B-M interaction. The stabilization upon vacancy formation also increases when going from M in period 4 to period 6. For TiB2, ZrB2, and HfB2, introduction of B-vacancies have a destabilizing effect due to occupation of B-B antibonding orbitals close to the Fermi level and an increase in states at the Fermi level.

Place, publisher, year, edition, pages
2015. Vol. 27, no 43, 435702
Keyword [en]
boride, transition metal, chemical bonding, electronic structure, TiB2, NbB2, MoB2
National Category
Inorganic Chemistry Materials Chemistry
URN: urn:nbn:se:uu:diva-265795DOI: 10.1088/0953-8984/27/43/435702ISI: 000362574000015PubMedID: 26445165OAI: oai:DiVA.org:uu-265795DiVA: diva2:866753
EU, FP7, Seventh Framework Programme, 258509Swedish Research Council, 642-2013-8020Swedish Research Council, 621-2012-4425Swedish Research Council, 2014-5841Swedish Foundation for Strategic Research
Available from: 2015-11-03 Created: 2015-11-03 Last updated: 2015-11-03Bibliographically approved

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