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

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	1427-1430
Number of pages	4
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	54
Issue number	3
DOIs	https://doi.org/10.1103/PhysRevB.54.1427
Publication status	Published - 1 Jan 1996
Externally published	Yes

Access to Document

10.1103/PhysRevB.54.1427

Cite this

@article{ec7986d47604482aa8ef9e99e501a46f,

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.",

author = "T. Charpentier and G. Z{\'e}rah and N. Vast",

year = "1996",

month = jan,

day = "1",

doi = "10.1103/PhysRevB.54.1427",

language = "English",

volume = "54",

pages = "1427--1430",

journal = "Physical Review B - Condensed Matter and Materials Physics",

issn = "1098-0121",

number = "3",

}

TY - JOUR

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

AU - Charpentier, T.

AU - Zérah, G.

AU - Vast, N.

PY - 1996/1/1

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

VL - 54

SP - 1427

EP - 1430

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

Abstract

Access to Document

Fingerprint

Cite this