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Author:

Xu, Ben (Xu, Ben.) | Zhang, Ming (Zhang, Ming.) | Yan, Hui (Yan, Hui.)

Indexed by:

Scopus SCIE

Abstract:

The first-principles calculation within density-functional theory is used to investigate the electronic structures and magnetic properties in CuHg2Ti-type alloys FeV2Z (Z=Si, Ge, As, Sb). FeV2Sb is predicted to be half-metal and the energy gap lies in the majority-spin bands. Though FeV2Si, FeV2Ge, and FeV2As show no half-metallicity, their spin polarization of conduction electrons is around 99.7, 99.0, and 97.8%, respectively. The investigation of volume distortion shows that over 99% spin-polarization can be retained in the range of 5.706.05 angstrom for FeV2Si, 5.856.05 angstrom for FeV2Ge, and 5.906.00 angstrom for FeV2As, respectively. FeV2Sb can keep half-metallicity from 6.00 to 6.15 angstrom. We studied the effects of defects at transition-metal sites and Ge, As, and vacancy substitution for Sb atom on the electronic structures in FeV2Sb, and the results indicate that half-metallicity in FeV2Sb is not sensitive to substitutions for Sb sites. (C) 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

Keyword:

half-metals electronic structure vacancies CuHgTi

Author Community:

  • [ 1 ] [Xu, Ben]Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 2 ] [Zhang, Ming]Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 3 ] [Yan, Hui]Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China

Reprint Author's Address:

  • [Zhang, Ming]Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China

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Source :

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

ISSN: 0370-1972

Year: 2011

Issue: 12

Volume: 248

Page: 2870-2876

1 . 6 0 0

JCR@2022

ESI Discipline: PHYSICS;

JCR Journal Grade:3

Cited Count:

WoS CC Cited Count: 11

SCOPUS Cited Count: 11

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 7

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