Isotope effects on the lattice parameter of cubic SiC

Details Isotope effects on the lattice parameter of cubic SiC Isotope effects on the lattice parameter of cubic SiC

2009-07-13

arxiv.org/abs/0907.2175v1

Phys. Rev. B 79, 012301 (2009)

Physics

Condensed Matter

Materials Science

4 pages, 3 figures

Scientific paper

Path-integral molecular dynamics simulations in the isothermal-isobaric (NPT) ensemble have been carried out to study the dependence of the lattice parameter of 3C-SiC upon isotope mass. This computational method allows a quantitative and nonperturbative study of such anharmonic effect. Atomic nuclei were treated as quantum particles interacting via a tight-binding-type potential. At 300 K, the difference Delta a between lattice parameters of 3C-SiC crystals with 12C and 13C amounts to 2.1 x 10^{-4} A. The effect due to Si isotopes is smaller, and amounts to 3.5 x 10^{-5} A when replacing 28Si by 29Si. Results of the PIMD simulations are interpreted in terms of a quasiharmonic approximation for the lattice vibrations.

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