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

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Diamond to beta-tin phase transition in Si within diffusion quantum Monte Carlo. / Maezono, R.; Drummond, Neil; Ma, A. et al.
In: Physical review B, Vol. 82, No. 18, 184108, 12.11.2010.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Maezono, R, Drummond, N, Ma, A & Needs, RJ 2010, 'Diamond to beta-tin phase transition in Si within diffusion quantum Monte Carlo', Physical review B, vol. 82, no. 18, 184108. https://doi.org/10.1103/PhysRevB.82.184108

APA

Maezono, R., Drummond, N., Ma, A., & Needs, R. J. (2010). Diamond to beta-tin phase transition in Si within diffusion quantum Monte Carlo. Physical review B, 82(18), Article 184108. https://doi.org/10.1103/PhysRevB.82.184108

Vancouver

Maezono R, Drummond N, Ma A, Needs RJ. Diamond to beta-tin phase transition in Si within diffusion quantum Monte Carlo. Physical review B. 2010 Nov 12;82(18):184108. doi: 10.1103/PhysRevB.82.184108

Author

Maezono, R. ; Drummond, Neil ; Ma, A. et al. / Diamond to beta-tin phase transition in Si within diffusion quantum Monte Carlo. In: Physical review B. 2010 ; Vol. 82, No. 18.

Bibtex

@article{ecea5f62e4354e9fbb77481fa375a2fc,
title = "Diamond to beta-tin phase transition in Si within diffusion quantum Monte Carlo",
abstract = "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.",
author = "R. Maezono and Neil Drummond and A. Ma and Needs, {R. J.}",
note = "{\textcopyright} 2010 The American Physical Society",
year = "2010",
month = nov,
day = "12",
doi = "10.1103/PhysRevB.82.184108",
language = "English",
volume = "82",
journal = "Physical review B",
issn = "1550-235X",
publisher = "AMER PHYSICAL SOC",
number = "18",

}

RIS

TY - JOUR

T1 - Diamond to beta-tin phase transition in Si within diffusion quantum Monte Carlo

AU - Maezono, R.

AU - Drummond, Neil

AU - Ma, A.

AU - Needs, R. J.

N1 - © 2010 The American Physical Society

PY - 2010/11/12

Y1 - 2010/11/12

N2 - 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.

AB - 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.

U2 - 10.1103/PhysRevB.82.184108

DO - 10.1103/PhysRevB.82.184108

M3 - Journal article

VL - 82

JO - Physical review B

JF - Physical review B

SN - 1550-235X

IS - 18

M1 - 184108

ER -