Diamond to beta-tin phase transition in Si within diffusion quantum Monte Carlo

Maezono, R. and Drummond, Neil and Ma, A. and Needs, R. J. (2010) Diamond to beta-tin phase transition in Si within diffusion quantum Monte Carlo. Physical review B, 82 (18): 184108. ISSN 1550-235X

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We have studied the diamond to β-tin phase transition in Si using diffusion quantum Monte Carlo (DMC) methods. Slater-Jastrow-backflow trial wave functions give lower DMC energies than Slater-Jastrow ones, and backflow slightly favors the β-tin phase with respect to the diamond phase. We have investigated the changes in the equation of state that result from the use of different pseudopotentials, the inclusion of either zero-point motion or finite-temperature vibrations, and the application of corrections for finite-size effects. Our tests indicate that the choice of pseudopotential can significantly affect the equation of state. Using a Dirac-Fock pseudopotential leads to an overestimation of the transition pressure but an empirical pseudopotential designed for use in correlated calculations gives a transition pressure in quite good agreement with experiment.

Item Type:
Journal Article
Journal or Publication Title:
Physical review B
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© 2010 The American Physical Society
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?? physicsqc physics ??
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Deposited On:
10 Jul 2012 07:54
Last Modified:
12 Jun 2024 00:08