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Surface energy of M(2)AC(0001) determined by density functional theory (M = Ti, V, Cr; A = Al, Ga, Ge)
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. (Condensed Matter Theory Group)
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. (Condensed Matter Theory Group)
2007 (English)In: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 601, no 4, 896-899 p.Article in journal (Refereed) Published
Abstract [en]

We have studied the correlation between the valence electron configuration and the electronic structure of M(2)AC(0001) surfaces (M = Ti, V, Cr; A = Al, Ga, Ge) by density functional theory. The A surface termination is the most stable configuration for all systems studied according to our surface energy data. As the M valence electron population is increased, the surface energy increases by 22% and 12% for A = Al and Ga, respectively, while it decreases by 29% for A = Ge. This can be understood by evaluating the valence electron concentration induced changes in the surface density of states. Antibonding surface Md-Ap states are present as Ti is substituted by Cr in M(2)AC(0001) for A = Al and Ga, while antibonding surface Md-Ap states are not present as Ti is substituted by Cr in M2GeC(0001).

Place, publisher, year, edition, pages
2007. Vol. 601, no 4, 896-899 p.
Keyword [en]
density functional theory, surface energy, carbides
National Category
Physical Sciences Chemical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-145488DOI: 10.1016/j.susc.2006.11.025ISI: 000245155800005OAI: oai:DiVA.org:uu-145488DiVA: diva2:396276
Available from: 2011-02-09 Created: 2011-02-09 Last updated: 2017-12-11Bibliographically approved

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Ahuja, Rajeev

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