DOI | Trouver le DOI : https://doi.org/10.1103/PhysRevB.79.092103 |
---|
Auteur | Rechercher : Yao, Yansun1; Rechercher : Tse, John S.; Rechercher : Song, Zhe; Rechercher : Klug, Dennis D.1 |
---|
Affiliation | - Conseil national de recherches du Canada. Institut Steacie des sciences moléculaires du CNRC
|
---|
Format | Texte, Article |
---|
Sujet | electron |
---|
Résumé | 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. |
---|
Date de publication | 2009-03-27 |
---|
Dans | |
---|
Langue | anglais |
---|
Publications évaluées par des pairs | Oui |
---|
Numéro NPARC | 16700233 |
---|
Exporter la notice | Exporter en format RIS |
---|
Signaler une correction | Signaler une correction (s'ouvre dans un nouvel onglet) |
---|
Identificateur de l’enregistrement | 744c2328-9a19-4ce9-9321-a4f59942e4bc |
---|
Enregistrement créé | 2011-02-15 |
---|
Enregistrement modifié | 2020-04-16 |
---|