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Electronic structure of M2AlC(0001) surfaces (M = Ti, V, Cr)
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. (CMT)
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. (CMT)
2006 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 18, no 39, 8877-8881 p.Article in journal (Refereed) Published
Abstract [en]

We have studied the correlation between the valence electron configuration and the electronic structure of M2AlC(0001) surfaces (M = Ti, V, Cr) using ab initio calculations. Based on our surface energy data, we find that the Al termination is the most stable configuration. As the M valence electron population is increased, the surface energy increases. This can be understood by analysing the valence electron concentration induced changes of the electronic structure. Antibonding states are present as Ti is substituted by Cr in M2AlC(0001). These results are of relevance for vapour phase condensation as well as oxidation.

Place, publisher, year, edition, pages
2006. Vol. 18, no 39, 8877-8881 p.
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Physical Sciences
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URN: urn:nbn:se:uu:diva-26132DOI: 10.1088/0953-8984/18/39/017ISI: 000241269800020OAI: oai:DiVA.org:uu-26132DiVA: diva2:53906
Available from: 2007-02-14 Created: 2007-02-14 Last updated: 2017-12-07Bibliographically approved

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Sun, Z.Ahuja, Rajeev

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