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Quantum atomistic simulations of silicon and germanium

Published online by Cambridge University Press:  31 January 2011

Carlos P. Herrero
Carlos P. Herrero
Affiliation:
Instituto de Ciencia de Materiales, Consejo Superior de Investigaciones Científicas (C.S.I.C.), Campus de Cantoblanco, 28049 Madrid, Spain
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Abstract

Quantum atomistic simulations of crystalline silicon and germanium have been carried out by the path-integral Monte Carlo method. The interatomic interactions were modeled by Stillinger–Weber-type potentials, with parameters adequate to quantum simulations. Quantum zero-point motion together with anharmonicity of the interatomic potential led to a lattice expansion of 7 × 10−3 Å for both Si and Ge. Results for the equation-of-state (volume versus pressure) and for the thermal expansion coefficient agreed well with experimental results for both materials at T > 100 K and for hydrostatic pressures up to 100 kbar.

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Journal of Materials Research , Volume 16 , Issue 9 , September 2001 , pp. 2505 - 2512
Copyright
Copyright © Materials Research Society 2001

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