Diamond and β-tin structures of Si studied with quantum Monte Carlo calculations -: art. no. 214102

被引:33
作者
Alfè, D
Gillan, MJ
Towler, MD
Needs, RJ
机构
[1] UCL, Dept Earth Sci, London WC1E 6BT, England
[2] UCL, Dept Phys & Astron, London WC1E 6BT, England
[3] Univ Cambridge, Cavendish Lab, Cambridge CB3 0HE, England
来源
PHYSICAL REVIEW B | 2004年 / 70卷 / 21期
关键词
D O I
10.1103/PhysRevB.70.214102
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We have used diffusion quantum Monte Carlo (DMC) calculations to study the pressure-induced phase transition from the diamond to beta-tin structure in silicon. The calculations employ the pseudopotential technique and systematically improvable B-spline basis sets. We show that in order to achieve a precision of 1 GPa in the transition pressure the noncanceling errors in the energies of the two structures must be reduced to 30 meV/atom. Extensive tests on system size errors, nonlocal pseudopotential errors, basis-set incompleteness errors, and other sources of error, performed on periodically repeated systems of up to 432 atoms, show that all these errors together can be reduced to well below 30 meV/atom. The calculated DMC transition pressure is about 3-4 GPa higher than the accepted experimental range of values, and we argue that the discrepancy may be due to the fixed-node error inherent in DMC techniques.
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页码:1 / 8
页数:8
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