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The influence of the isotopic composition on the thermal expansion of crystalline Si

1994; IOP Publishing; Volume: 6; Issue: 26 Linguagem: Inglês

10.1088/0953-8984/6/26/009

1361-648X

S. W. Biernacki, Matthias Scheffler,

Thermal properties of materials

We report first-principles calculations of the dependence of the lattice parameter of Si on temperature and on the isotopic composition. Around 80 K (the minimum of the thermal expansion coefficient) the lattice parameter difference of different isotopic compositions is largest and then it decreases monotonically with increasing temperature. The results are explained in a simple physical picture.