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Title: Itinerant magnetism in metallic CuFe 2Ge 2

Abstract

Theoretical calculations are performed to understand the electronic structure and magnetic properties of CuFe 2Ge 2. The band structure reveals large electron density N(EF) at the Fermi level suggesting a strong itinerant character of magnetism. The Fermi surface is dominated by two dimensional sheet like structures, with potentially strong nesting between them. The magnetic ground state appears to be ferromagnetic along a and antiferromagnetic in other directions. The results show that CuFe 2Ge 2 is an antiferromagnetic metal, with similarities to the Fe-based superconductors; such as magnetism with substantial itinerant character and coupling between magnetic order and electrons at the Fermi energy.

Authors:
 [1];  [1];  [2]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. Boston College, Chestnut Hill, MA (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1185908
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
PLoS ONE
Additional Journal Information:
Journal Volume: 10; Journal Issue: 3; Journal ID: ISSN 1932-6203
Publisher:
Public Library of Science
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; superconductors; crystal structure; magnetism; density functional theory; ground state; magnetic properties; electron density; melting

Citation Formats

Shanavas, K. V., Singh, David J., and He, Ruihua. Itinerant magnetism in metallic CuFe2Ge2. United States: N. p., 2015. Web. doi:10.1371/journal.pone.0121186.
Shanavas, K. V., Singh, David J., & He, Ruihua. Itinerant magnetism in metallic CuFe2Ge2. United States. doi:10.1371/journal.pone.0121186.
Shanavas, K. V., Singh, David J., and He, Ruihua. Wed . "Itinerant magnetism in metallic CuFe2Ge2". United States. doi:10.1371/journal.pone.0121186. https://www.osti.gov/servlets/purl/1185908.
@article{osti_1185908,
title = {Itinerant magnetism in metallic CuFe2Ge2},
author = {Shanavas, K. V. and Singh, David J. and He, Ruihua},
abstractNote = {Theoretical calculations are performed to understand the electronic structure and magnetic properties of CuFe2Ge2. The band structure reveals large electron density N(EF) at the Fermi level suggesting a strong itinerant character of magnetism. The Fermi surface is dominated by two dimensional sheet like structures, with potentially strong nesting between them. The magnetic ground state appears to be ferromagnetic along a and antiferromagnetic in other directions. The results show that CuFe2Ge2 is an antiferromagnetic metal, with similarities to the Fe-based superconductors; such as magnetism with substantial itinerant character and coupling between magnetic order and electrons at the Fermi energy.},
doi = {10.1371/journal.pone.0121186},
journal = {PLoS ONE},
number = 3,
volume = 10,
place = {United States},
year = {Wed Mar 25 00:00:00 EDT 2015},
month = {Wed Mar 25 00:00:00 EDT 2015}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 3 works
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Works referenced in this record:

Ab initiomolecular dynamics for liquid metals
journal, January 1993


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996