access icon openaccess Thermal expansion of III–V materials in atomistic models using empirical Tersoff potentials

This is an open access article published by the IET under the Creative Commons Attribution License (http://creativecommons.org/licenses/by/3.0/)
Received 15/04/2015, Published 18/08/2015

A method to achieve realistic values for the thermal expansion coefficient in atomistic simulations of III–V materials using empirical Tersoff potentials is reported. The acceptance criterion of the Metropolis Monte Carlo algorithm that is used to relax the structures is modified to suppress exceedingly high thermal expansion, which has previously been observed for Tersoff potentials of III–V materials. Compared with earlier works, the error is reduced from more than 200% to ∼3% for GaAs. Similar behaviour is found for other binary III–V compounds with errors typically around 10% with respect to the experimental data.

Inspec keywords: III-V semiconductors; Monte Carlo methods; thermal expansion

Other keywords: thermal expansion coefficient; metropolis Monte Carlo algorithm; empirical Tersoff potentials; atomistic models; binary III-V compounds

Subjects: Thermal expansion and thermomechanical effects; Modelling and computer simulation of solid structure

References

    1. 1)
    2. 2)
    3. 3)
    4. 4)
    5. 5)
    6. 6)
    7. 7)
      • 7. Powell, D.: ‘Elasticity, lattice dynamics and parameterisation techniques for the Tersoff potential applied to elemental and type III–V semiconductors’. PhD dissertation, University of Sheffield, UK, 2006.
    8. 8)
    9. 9)
    10. 10)
    11. 11)
    12. 12)
    13. 13)
    14. 14)
    15. 15)
      • 15. Levinshtein, M., Rumyantsev, S., Shur, M. (ED.): ‘Semiconductor parameters’ (World Scientific Publishing, Singapore, 1999), Vol. 2.
    16. 16)
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