Self-consistent linear-muffin-tin-orbital studies of I-II intermetallic compounds: LiZn and LiCd

T. Asada, T. Jarlborg, Arthur J Freeman

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

The electronic energy-band structure and properties of the intermetallic I-II compounds LiZn and LiCd with B32 structure are studied by a self-consistent linear-muffin-tin-orbital method within the atomic-sphere approximation and in the local-density formalism. The overall band structures and density of states resemble qualitatively those of LiAl and IV-IV semiconductors, but with a location of the Fermi level to make them metallic. The intersite charge transfers are found to be very small, as in LiAl. The partial density of states shows very large intrasite s-to-p promotion in the course of the self-consistency iterations. The calculated results predict magnetic susceptibilities and Knight shifts which are considerably smaller than experiment. It is suggested, from an order-of-magnitude estimate of the orbital contribution to the magnetic susceptibilities and the Knight shifts, that orbital effects may be very important for understanding these properties of the I-II B32 compounds.

Original languageEnglish
Pages (from-to)857-863
Number of pages7
JournalPhysical Review B
Volume24
Issue number2
DOIs
Publication statusPublished - 1981

Fingerprint

Tin
Band structure
Intermetallics
intermetallics
tin
Magnetic susceptibility
orbitals
magnetic permeability
nuclear magnetic resonance
promotion
Fermi level
iteration
energy bands
Charge transfer
charge transfer
Semiconductor materials
formalism
shift
estimates
approximation

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Self-consistent linear-muffin-tin-orbital studies of I-II intermetallic compounds : LiZn and LiCd. / Asada, T.; Jarlborg, T.; Freeman, Arthur J.

In: Physical Review B, Vol. 24, No. 2, 1981, p. 857-863.

Research output: Contribution to journalArticle

@article{dac33ce6d03843e98256693cafdd9861,
title = "Self-consistent linear-muffin-tin-orbital studies of I-II intermetallic compounds: LiZn and LiCd",
abstract = "The electronic energy-band structure and properties of the intermetallic I-II compounds LiZn and LiCd with B32 structure are studied by a self-consistent linear-muffin-tin-orbital method within the atomic-sphere approximation and in the local-density formalism. The overall band structures and density of states resemble qualitatively those of LiAl and IV-IV semiconductors, but with a location of the Fermi level to make them metallic. The intersite charge transfers are found to be very small, as in LiAl. The partial density of states shows very large intrasite s-to-p promotion in the course of the self-consistency iterations. The calculated results predict magnetic susceptibilities and Knight shifts which are considerably smaller than experiment. It is suggested, from an order-of-magnitude estimate of the orbital contribution to the magnetic susceptibilities and the Knight shifts, that orbital effects may be very important for understanding these properties of the I-II B32 compounds.",
author = "T. Asada and T. Jarlborg and Freeman, {Arthur J}",
year = "1981",
doi = "10.1103/PhysRevB.24.857",
language = "English",
volume = "24",
pages = "857--863",
journal = "Physical Review B-Condensed Matter",
issn = "1098-0121",
publisher = "American Physical Society",
number = "2",

}

TY - JOUR

T1 - Self-consistent linear-muffin-tin-orbital studies of I-II intermetallic compounds

T2 - LiZn and LiCd

AU - Asada, T.

AU - Jarlborg, T.

AU - Freeman, Arthur J

PY - 1981

Y1 - 1981

N2 - The electronic energy-band structure and properties of the intermetallic I-II compounds LiZn and LiCd with B32 structure are studied by a self-consistent linear-muffin-tin-orbital method within the atomic-sphere approximation and in the local-density formalism. The overall band structures and density of states resemble qualitatively those of LiAl and IV-IV semiconductors, but with a location of the Fermi level to make them metallic. The intersite charge transfers are found to be very small, as in LiAl. The partial density of states shows very large intrasite s-to-p promotion in the course of the self-consistency iterations. The calculated results predict magnetic susceptibilities and Knight shifts which are considerably smaller than experiment. It is suggested, from an order-of-magnitude estimate of the orbital contribution to the magnetic susceptibilities and the Knight shifts, that orbital effects may be very important for understanding these properties of the I-II B32 compounds.

AB - The electronic energy-band structure and properties of the intermetallic I-II compounds LiZn and LiCd with B32 structure are studied by a self-consistent linear-muffin-tin-orbital method within the atomic-sphere approximation and in the local-density formalism. The overall band structures and density of states resemble qualitatively those of LiAl and IV-IV semiconductors, but with a location of the Fermi level to make them metallic. The intersite charge transfers are found to be very small, as in LiAl. The partial density of states shows very large intrasite s-to-p promotion in the course of the self-consistency iterations. The calculated results predict magnetic susceptibilities and Knight shifts which are considerably smaller than experiment. It is suggested, from an order-of-magnitude estimate of the orbital contribution to the magnetic susceptibilities and the Knight shifts, that orbital effects may be very important for understanding these properties of the I-II B32 compounds.

UR - http://www.scopus.com/inward/record.url?scp=33645617601&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=33645617601&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.24.857

DO - 10.1103/PhysRevB.24.857

M3 - Article

AN - SCOPUS:33645617601

VL - 24

SP - 857

EP - 863

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

IS - 2

ER -