Effect of GGA on the half-metallicity of the itinerant ferromagnet CoS2

Tatsuya Shishidou, Arthur J Freeman, R. Asahi

Research output: Contribution to journalArticle

97 Citations (Scopus)

Abstract

The half-metallicity of CoS2, important for its possible use in spintronic applications, is investigated by means of density functional full-potential linearized augmented plane wave calculations within both the local spin-density approximation (LSDA) and the generalized gradient approximation (GGA). In contrast with earlier and our own predictions employing the LSDA, we find that CoS2 is clearly half-metallic with use of the GGA for the exchange-correlation functional. While the GGA induced modifications of the band structure are significant, they are limited to only the eg↓ state which is responsible for producing the half-metallicity, while leaving all other features the same as those obtained by LSDA. We address the recently measured reflectivity spectra and rectify the assignments given for their underlying optical transitions.

Original languageEnglish
Article number180401
Pages (from-to)1804011-1804014
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume64
Issue number18
Publication statusPublished - Nov 1 2001

Fingerprint

Magnetoelectronics
Optical transitions
Band structure
metallicity
gradients
approximation
optical transition
plane waves
reflectance
predictions

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Effect of GGA on the half-metallicity of the itinerant ferromagnet CoS2. / Shishidou, Tatsuya; Freeman, Arthur J; Asahi, R.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 64, No. 18, 180401, 01.11.2001, p. 1804011-1804014.

Research output: Contribution to journalArticle

@article{9ba9fda7adc24e00af42ff31a0040a14,
title = "Effect of GGA on the half-metallicity of the itinerant ferromagnet CoS2",
abstract = "The half-metallicity of CoS2, important for its possible use in spintronic applications, is investigated by means of density functional full-potential linearized augmented plane wave calculations within both the local spin-density approximation (LSDA) and the generalized gradient approximation (GGA). In contrast with earlier and our own predictions employing the LSDA, we find that CoS2 is clearly half-metallic with use of the GGA for the exchange-correlation functional. While the GGA induced modifications of the band structure are significant, they are limited to only the eg↓ state which is responsible for producing the half-metallicity, while leaving all other features the same as those obtained by LSDA. We address the recently measured reflectivity spectra and rectify the assignments given for their underlying optical transitions.",
author = "Tatsuya Shishidou and Freeman, {Arthur J} and R. Asahi",
year = "2001",
month = "11",
day = "1",
language = "English",
volume = "64",
pages = "1804011--1804014",
journal = "Physical Review B-Condensed Matter",
issn = "1098-0121",
publisher = "American Physical Society",
number = "18",

}

TY - JOUR

T1 - Effect of GGA on the half-metallicity of the itinerant ferromagnet CoS2

AU - Shishidou, Tatsuya

AU - Freeman, Arthur J

AU - Asahi, R.

PY - 2001/11/1

Y1 - 2001/11/1

N2 - The half-metallicity of CoS2, important for its possible use in spintronic applications, is investigated by means of density functional full-potential linearized augmented plane wave calculations within both the local spin-density approximation (LSDA) and the generalized gradient approximation (GGA). In contrast with earlier and our own predictions employing the LSDA, we find that CoS2 is clearly half-metallic with use of the GGA for the exchange-correlation functional. While the GGA induced modifications of the band structure are significant, they are limited to only the eg↓ state which is responsible for producing the half-metallicity, while leaving all other features the same as those obtained by LSDA. We address the recently measured reflectivity spectra and rectify the assignments given for their underlying optical transitions.

AB - The half-metallicity of CoS2, important for its possible use in spintronic applications, is investigated by means of density functional full-potential linearized augmented plane wave calculations within both the local spin-density approximation (LSDA) and the generalized gradient approximation (GGA). In contrast with earlier and our own predictions employing the LSDA, we find that CoS2 is clearly half-metallic with use of the GGA for the exchange-correlation functional. While the GGA induced modifications of the band structure are significant, they are limited to only the eg↓ state which is responsible for producing the half-metallicity, while leaving all other features the same as those obtained by LSDA. We address the recently measured reflectivity spectra and rectify the assignments given for their underlying optical transitions.

UR - http://www.scopus.com/inward/record.url?scp=0035508568&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0035508568&partnerID=8YFLogxK

M3 - Article

VL - 64

SP - 1804011

EP - 1804014

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

IS - 18

M1 - 180401

ER -