DOI | Resolve DOI: https://doi.org/10.1103/PhysRevB.79.092103 |
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Author | Search for: Yao, Yansun1; Search for: Tse, John S.; Search for: Song, Zhe; Search for: Klug, Dennis D.1 |
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Affiliation | - National Research Council of Canada. NRC Steacie Institute for Molecular Sciences
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Format | Text, Article |
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Subject | electron |
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Abstract | Using the recently proposed P4132 structure as a test case, the accuracy of three three-electron Li pseudopotentials for plane-wave electronic structure calculations at very high pressure was examined. At high Li density (rs<1.94), it is found that carefully chosen core radii cutoffs in the construction of the pseudopotential are necessary in order to reproduce results obtained from all-electron full potential linearized augmented plane-wave method at very high pressure. This accuracy is needed to resolve small enthalpy differences between competitive polymorph phases in this pressure range. In this manner, a three-electron pseudopotential in the Troullier-Martins form was constructed. Using this pseudopotential, it is found that a previously proposed “dimer” Cmca-8 structure is slightly more stable than the Cmca-24 structure at pressure higher than 456 GPa. The P4132 structure is found having higher enthalpy than both Cmca-8 and Cmca-24 structures up to at least 500 GPa. |
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Publication date | 2009-03-27 |
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In | |
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Language | English |
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Peer reviewed | Yes |
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NPARC number | 16700233 |
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Export citation | Export as RIS |
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Report a correction | Report a correction (opens in a new tab) |
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Record identifier | 744c2328-9a19-4ce9-9321-a4f59942e4bc |
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Record created | 2011-02-15 |
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Record modified | 2020-04-16 |
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