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Title: Computational investigation of inverse Heusler compounds for spintronics applications

Abstract

In this work, first-principles calculations of the electronic structure, magnetism, and structural stability of inverse Heusler compounds with the chemical formula X 2YZ are presented and discussed with a goal of identifying compounds of interest for spintronics. Compounds for which the number of electrons per atom for Y exceed that for X and for which X and Y are each one of the 3d elements, Sc-Zn, and Z is one of the group IIIA-VA elements: Al, Ga, In, Si, Ge, Sn, P, As, or Sb were considered. The formation energy per atom of each compound was calculated. By comparing our calculated formation energies to those calculated for phases in the inorganic crystal structure database of observed phases, we estimate that inverse Heuslers with formation energies within 0.052 eV/atom of the calculated convex hull are reasonably likely to be synthesizable in equilibrium. The observed trends in the formation energy and relative structural stability as the X, Y, and Z elements vary are described. In addition to the Slater-Pauling gap after 12 states per formula unit in one of the spin channels, inverse Heusler phases often have gaps after 9 states or 14 states. We describe the origin and occurrence of thesemore » gaps. We identify 14 inverse Heusler semiconductors, 51 half-metals, and 50 near-half-metals with negative formation energy. Additonally, our calculations predict 4 half-metals and 6 near-half-metals to lie close to the respective convex hull of stable phases, and thus may be experimentally realized under suitable synthesis conditions, resulting in potential candidates for future spintronics applications.« less

Authors:
 [1];  [2];  [3];  [4];  [4];  [4];  [2];  [1];  [4]
  1. Univ. of Virginia, Charlottesville, VA (United States)
  2. Northwestern Univ., Evanston, IL (United States)
  3. Southern Illinois Univ., Carbondale, IL (United States)
  4. Univ. of Alabama, Tuscaloosa, AL (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1544215
Alternate Identifier(s):
OSTI ID: 1469256
Grant/Contract Number:  
AC02-05CH11231; DMREF-1235230; DMREF-1235396; N00014-13-P-1056
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 98; Journal Issue: 9; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Ma, Jianhua, He, Jiangang, Mazumdar, Dipanjan, Munira, Kamaram, Keshavarz, Sahar, Lovorn, Tim, Wolverton, C., Ghosh, Avik W., and Butler, William H. Computational investigation of inverse Heusler compounds for spintronics applications. United States: N. p., 2018. Web. doi:10.1103/PhysRevB.98.094410.
Ma, Jianhua, He, Jiangang, Mazumdar, Dipanjan, Munira, Kamaram, Keshavarz, Sahar, Lovorn, Tim, Wolverton, C., Ghosh, Avik W., & Butler, William H. Computational investigation of inverse Heusler compounds for spintronics applications. United States. doi:10.1103/PhysRevB.98.094410.
Ma, Jianhua, He, Jiangang, Mazumdar, Dipanjan, Munira, Kamaram, Keshavarz, Sahar, Lovorn, Tim, Wolverton, C., Ghosh, Avik W., and Butler, William H. Mon . "Computational investigation of inverse Heusler compounds for spintronics applications". United States. doi:10.1103/PhysRevB.98.094410. https://www.osti.gov/servlets/purl/1544215.
@article{osti_1544215,
title = {Computational investigation of inverse Heusler compounds for spintronics applications},
author = {Ma, Jianhua and He, Jiangang and Mazumdar, Dipanjan and Munira, Kamaram and Keshavarz, Sahar and Lovorn, Tim and Wolverton, C. and Ghosh, Avik W. and Butler, William H.},
abstractNote = {In this work, first-principles calculations of the electronic structure, magnetism, and structural stability of inverse Heusler compounds with the chemical formula X2YZ are presented and discussed with a goal of identifying compounds of interest for spintronics. Compounds for which the number of electrons per atom for Y exceed that for X and for which X and Y are each one of the 3d elements, Sc-Zn, and Z is one of the group IIIA-VA elements: Al, Ga, In, Si, Ge, Sn, P, As, or Sb were considered. The formation energy per atom of each compound was calculated. By comparing our calculated formation energies to those calculated for phases in the inorganic crystal structure database of observed phases, we estimate that inverse Heuslers with formation energies within 0.052 eV/atom of the calculated convex hull are reasonably likely to be synthesizable in equilibrium. The observed trends in the formation energy and relative structural stability as the X, Y, and Z elements vary are described. In addition to the Slater-Pauling gap after 12 states per formula unit in one of the spin channels, inverse Heusler phases often have gaps after 9 states or 14 states. We describe the origin and occurrence of these gaps. We identify 14 inverse Heusler semiconductors, 51 half-metals, and 50 near-half-metals with negative formation energy. Additonally, our calculations predict 4 half-metals and 6 near-half-metals to lie close to the respective convex hull of stable phases, and thus may be experimentally realized under suitable synthesis conditions, resulting in potential candidates for future spintronics applications.},
doi = {10.1103/PhysRevB.98.094410},
journal = {Physical Review B},
number = 9,
volume = 98,
place = {United States},
year = {2018},
month = {9}
}

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