Journal
JOURNAL OF MATERIALS RESEARCH
Volume 16, Issue 9, Pages 2505-2512Publisher
MATERIALS RESEARCH SOCIETY
DOI: 10.1557/JMR.2001.0343
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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 x 10(-3) Angstrom 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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