skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Prediction of a new class of half-metallic ferromagnets from first principles [A new class of half-metallic ferromagnets from first principles]

Abstract

Half-metallic ferromagnetism (HMFM) occurs rarely in materials and yet offers great potential for spintronic devices. Recent experiments suggest a class of compounds with the `ThCr$$_{2}$$Si$$_{2}$$' (122) structure -- isostructural and containing elements common with Fe pnictide-based superconductors -- can exhibit HMFM. Here we use $ab$ $initio$ density-functional theory calculations to understand the onset of half-metallicity in this family of materials and explain the appearance of ferromagnetism at a quantum critical point. We also predict new candidate materials with HMFM and high Curie temperatures through A-site alloying.

Authors:
 [1];  [2]
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States); Kavli Energy NanoScience Institute at Berkeley, Berkeley, CA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1398513
Alternate Identifier(s):
OSTI ID: 1389680
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 1; Journal Issue: 4; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Griffin, Sinead M., and Neaton, Jeffrey B.. Prediction of a new class of half-metallic ferromagnets from first principles [A new class of half-metallic ferromagnets from first principles]. United States: N. p., 2017. Web. doi:10.1103/PhysRevMaterials.1.044401.
Griffin, Sinead M., & Neaton, Jeffrey B.. Prediction of a new class of half-metallic ferromagnets from first principles [A new class of half-metallic ferromagnets from first principles]. United States. doi:10.1103/PhysRevMaterials.1.044401.
Griffin, Sinead M., and Neaton, Jeffrey B.. Tue . "Prediction of a new class of half-metallic ferromagnets from first principles [A new class of half-metallic ferromagnets from first principles]". United States. doi:10.1103/PhysRevMaterials.1.044401. https://www.osti.gov/servlets/purl/1398513.
@article{osti_1398513,
title = {Prediction of a new class of half-metallic ferromagnets from first principles [A new class of half-metallic ferromagnets from first principles]},
author = {Griffin, Sinead M. and Neaton, Jeffrey B.},
abstractNote = {Half-metallic ferromagnetism (HMFM) occurs rarely in materials and yet offers great potential for spintronic devices. Recent experiments suggest a class of compounds with the `ThCr$_{2}$Si$_{2}$' (122) structure -- isostructural and containing elements common with Fe pnictide-based superconductors -- can exhibit HMFM. Here we use $ab$ $initio$ density-functional theory calculations to understand the onset of half-metallicity in this family of materials and explain the appearance of ferromagnetism at a quantum critical point. We also predict new candidate materials with HMFM and high Curie temperatures through A-site alloying.},
doi = {10.1103/PhysRevMaterials.1.044401},
journal = {Physical Review Materials},
issn = {2475-9953},
number = 4,
volume = 1,
place = {United States},
year = {2017},
month = {9}
}

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

Citation Metrics:
Cited by: 2 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

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


Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

  • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
  • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
  • DOI: 10.1103/PhysRevB.57.1505