Ground state stability of δPu by way of introducing exact exchange within a DFT potential for correlated electrons
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- 作者：J.J. Rí ; os-Ramí ; rez ; jrios@ifuap.buap.mx" class="auth_mail" title="E-mail the corresponding author ; J.F. Rivas-Silva ; A. Flores-Riveros
- 关键词：Delta plutonium ; Exact exchange ; Elastic constants ; WIEN2k
- 刊名：Computational Materials Science
- 出版年：2017
- 出版时间：January 2017
- 年：2017
- 卷：126
- 期：Complete
- 页码：12-21
- 全文大小：2134 K
文摘
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A region of α values is found in which the desired non-magnetic ground state can be found.
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Determination of approximate elastic constants of the non-magnetic δPu.
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At α = 0.65, the elastic constants of δPu show mechanical stability.