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APS » Journals » Phys. Rev. Lett. » Volume 81 » Issue 9
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Phys. Rev. Lett. 81, 1969–1972 (1998)

Supersoft Transition Metal Silicides

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E. G. Moroni1,3, R. Podloucky2,3, and J. Hafner1,3
1Institut für Theoretische Physik, Technische Universität Wien, Wiedner Hauptstrasse 8-10/136, A-1040 Wien, Austria
2Institut für Physikalische Chemie, Universität Wien, Liechtensteinstrasse 22A, A-1090 Wien, Austria
3Center for Computational Material Science, A-1060 Wien, Austria

Received 7 April 1998; published in the issue dated 31 August 1998

See accompanying Physics Focus

Candidates for epitaxially stabilized structures of Fe, Co, and Ni silicides are searched by ab initio calculations. We find that the pseudomorphic phases of FeSi2 in the C1 structure and CoSi and NiSi in the B2 structure soften dramatically under compressive biaxial strain induced by epitaxy on a (100) substrate. This supersoft effect is reflected by zero strain energy, constant volume, and constant bond energies.

© 1998 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevLett.81.1969
DOI:
10.1103/PhysRevLett.81.1969
PACS:
81.05.Zx, 62.20.Dc, 71.15.Nc
 
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