Core effects on the energetics of solid Li at high pressure

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Journal titlePhysical review. B, Condensed matter and materials physics
Pages092103-1092103-4; # of pages: 4
AbstractUsing 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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AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedYes
NPARC number16700233
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Record identifier744c2328-9a19-4ce9-9321-a4f59942e4bc
Record created2011-02-15
Record modified2016-05-09
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