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このアイテムの引用には次の識別子を使用してください:
http://hdl.handle.net/10119/16052
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| タイトル: | Diamond to β-tin phase transition in Si within diffusion quantum Monte Carlo |
| 著者: | Maezono, Ryo
Drummond, N. D.
Ma, A.
Needs, R. J. |
| 発行日: | 2010-11-12 |
| 出版者: | American Physical Society |
| 誌名: | Physical Review B |
| 巻: | 82 |
| 開始ページ: | 184108-1 |
| 終了ページ: | 184108-7 |
| DOI: | 10.1103/PhysRevB.82.184108 |
| 抄録: | 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. |
| Rights: | Ryo Maezono, N. D. Drummond, A. Ma, and R. J. Needs, Physical Review B, 82, 2010, 184108-1-184108-7. Copyright 2010 by the American Physical Society. http://dx.doi.org/10.1103/PhysRevB.82.184108 |
| URI: | http://hdl.handle.net/10119/16052 |
| 資料タイプ: | publisher |
| 出現コレクション: | b10-1. 雑誌掲載論文 (Journal Articles)
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このアイテムのファイル:
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記述 |
サイズ | 形式 |
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| 2010MAE.pdf | | 144Kb | Adobe PDF | 見る/開く |
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