Pseudopotentials including semicore states, with an application to barium, α-cerium, and thorium

T. Charpentier; G. Zérah; N. Vast

doi:10.1103/PhysRevB.54.1427

Pseudopotentials including semicore states, with an application to barium, α-cerium, and thorium

T. Charpentier
, G. Zérah
, N. Vast

Centre d'Etudes de Limeil-Valenton

Résultats de recherche: Contribution à un journal › Article › Revue par des pairs

9 Citations (Scopus)

Résumé

The advent of efficient, transferable, and separable pseudopotentials for plane-wave calculations able to treat a wide variety of elements have led us to investigate the possibility of such construction for rare-earth and thorium metals. To correctly reproduce their band structure, we have to include semicore states of the same angular momentum as valence states, an issue which was not completely addressed in the construction of pseudopotentials.

langue originale	Anglais
Pages (de - à)	1427-1430
Nombre de pages	4
journal	Physical Review B - Condensed Matter and Materials Physics
Volume	54
Numéro de publication	3
Les DOIs	https://doi.org/10.1103/PhysRevB.54.1427
état	Publié - 1 janv. 1996
Modification externe	Oui

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10.1103/PhysRevB.54.1427

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title = "Pseudopotentials including semicore states, with an application to barium, α-cerium, and thorium",

abstract = "The advent of efficient, transferable, and separable pseudopotentials for plane-wave calculations able to treat a wide variety of elements have led us to investigate the possibility of such construction for rare-earth and thorium metals. To correctly reproduce their band structure, we have to include semicore states of the same angular momentum as valence states, an issue which was not completely addressed in the construction of pseudopotentials.",

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T1 - Pseudopotentials including semicore states, with an application to barium, α-cerium, and thorium

AU - Charpentier, T.

AU - Zérah, G.

AU - Vast, N.

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Y1 - 1996/1/1

N2 - The advent of efficient, transferable, and separable pseudopotentials for plane-wave calculations able to treat a wide variety of elements have led us to investigate the possibility of such construction for rare-earth and thorium metals. To correctly reproduce their band structure, we have to include semicore states of the same angular momentum as valence states, an issue which was not completely addressed in the construction of pseudopotentials.

AB - The advent of efficient, transferable, and separable pseudopotentials for plane-wave calculations able to treat a wide variety of elements have led us to investigate the possibility of such construction for rare-earth and thorium metals. To correctly reproduce their band structure, we have to include semicore states of the same angular momentum as valence states, an issue which was not completely addressed in the construction of pseudopotentials.

U2 - 10.1103/PhysRevB.54.1427

DO - 10.1103/PhysRevB.54.1427

M3 - Article

AN - SCOPUS:0001179894

SN - 1098-0121

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JO - Physical Review B - Condensed Matter and Materials Physics

JF - Physical Review B - Condensed Matter and Materials Physics

IS - 3

ER -

Pseudopotentials including semicore states, with an application to barium, α-cerium, and thorium

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