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Title: A half-metallic half-Heusler alloy having the largest atomic-like magnetic moment at optimized lattice constant

For half-Heusler alloys, the general formula is XYZ, where X can be a transition or alkali metal element, Y is another transition metal element, typically Mn or Cr, and Z is a group IV element or a pnicitide. The atomic arrangements within a unit-cell show three configurations. Before this study, most of the predictions of half-metallic properties of half-Heusler alloys at the lattice constants differing from their optimized lattice constant. Based on the electropositivity of X and electronegativity of Z for half-Heusler alloys, we found that one of the configurations of LiCrS exhibits half-metallic properties at its optimized lattice constant of 5.803Å, and has the maximum atomic-like magnetic moment of 5μ B. In conclusion, the challenges of its growth and the effects of the spin-orbit effect in this alloy will be discussed.
Authors:
 [1] ;  [2] ;  [2] ; ORCiD logo [3] ;  [4] ;  [5]
  1. Nanjing Univ. (China). School of Physics and Collaborative Innovation Center of Advanced Microstructures; Univ. of California, Davis, CA (United States). Dept. of Physics
  2. Univ. of California, Davis, CA (United States). Dept. of Physics
  3. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Physics Division
  4. Nanjing Univ. (China). School of Physics and Collaborative Innovation Center of Advanced Microstructures
  5. Johannes Gutenberg Univ., Mainz (Germany). Inst. fur Anorganische Chemie und Analytische Chemie
Publication Date:
Grant/Contract Number:
AC52-07NA27344; ECCS-0725902; 2012CB921502; 10904061; 11034005; 61475070; 11474157; 11321063
Type:
Accepted Manuscript
Journal Name:
AIP Advances
Additional Journal Information:
Journal Volume: 6; Journal Issue: 11; Journal ID: ISSN 2158-3226
Publisher:
American Institute of Physics (AIP)
Research Org:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org:
USDOE; National Natural Science Foundation of China (NNSFC); National Science Foundation (NSF)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Lattice constants; Magnetic moments; Carrier density; Spin orbit interactions; Bond formation
OSTI Identifier:
1395300