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This content will become publicly available on September 12, 2018

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

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:
Grant/Contract Number:
AC02-05CH11231
Type:
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)
Research Org:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE
OSTI Identifier:
1398513
Alternate Identifier(s):
OSTI ID: 1389680