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Title: Computational investigation of half-Heusler compounds for spintronics applications

Abstract

We present first-principles density functional calculations of the electronic structure, magnetism, and structural stability of 378 XYZ half-Heusler compounds (with X= Cr, Mn, Fe, Co, Ni, Ru, Rh; Y=Ti, V, Cr, Mn, Fe, Ni; Z= Al, Ga, In, Si, Ge, Sn, P, As, Sb). We find that a “Slater-Pauling gap” in the density of states (i.e., a gap or pseudogap after nine states in the three atom primitive cell) in at least one spin channel is a common feature in half-Heusler compounds. We find that the presence of such a gap at the Fermi energy in one or both spin channels contributes significantly to the stability of a half-Heusler compound. We calculate the formation energy of each compound and systematically investigate its stability against all other phases in the open quantum materials database (OQMD). Here, we represent the thermodynamic phase stability of each compound as its distance from the convex hull of stable phases in the respective chemical space and show that the hull distance of a compound is a good measure of the likelihood of its experimental synthesis. We find low formation energies and mostly correspondingly low hull distances for compounds with X= Co, Rh, or N, Y= Timore » or V, and Z= P, As, Sb, or Si. We identify 26 18-electron semiconductors, 45 half-metals, and 34 near half-metals with negative formation energy that follow the Slater-Pauling rule of three electrons per atom. Our calculations predict several new, as-yet unknown, thermodynamically stable phases, which merit further experimental exploration—RuVAs, CoVGe, FeVAs in the half-Heusler structure, and NiScAs, RuVP, RhTiP in the orthorhombic MgSrSi-type structure. Further, two interesting zero-moment half-metals, CrMnAs and MnCrAs, are calculated to have negative formation energy. In addition, our calculations predict a number of hitherto unreported semiconducting (e.g., CoVSn and RhVGe), half-metallic (e.g., RhVSb), and near half-metallic (e.g., CoFeSb and CoVP) half-Heusler compounds 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 various semiconducting and spintronics applications.« less

Authors:
 [1];  [2];  [3];  [1];  [3];  [3];  [2];  [1];  [3]
+ Show Author Affiliations
  1. Univ. of Virginia, Charlottesville, VA (United States)
  2. Northwestern Univ., Evanston, IL (United States)
  3. Univ. of Alabama, Tuscaloosa, AL (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1544409
Alternate Identifier(s):
OSTI ID: 1339008
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 95; Journal Issue: 2; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Ma, Jianhua, Hegde, Vinay I., Munira, Kamaram, Xie, Yunkun, Keshavarz, Sahar, Mildebrath, David T., Wolverton, C., Ghosh, Avik W., and Butler, W. H. Computational investigation of half-Heusler compounds for spintronics applications. United States: N. p., 2017. Web. doi:10.1103/PhysRevB.95.024411.
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Ma, Jianhua, Hegde, Vinay I., Munira, Kamaram, Xie, Yunkun, Keshavarz, Sahar, Mildebrath, David T., Wolverton, C., Ghosh, Avik W., & Butler, W. H. Computational investigation of half-Heusler compounds for spintronics applications. United States. https://doi.org/10.1103/PhysRevB.95.024411
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Ma, Jianhua, Hegde, Vinay I., Munira, Kamaram, Xie, Yunkun, Keshavarz, Sahar, Mildebrath, David T., Wolverton, C., Ghosh, Avik W., and Butler, W. H. Wed . "Computational investigation of half-Heusler compounds for spintronics applications". United States. https://doi.org/10.1103/PhysRevB.95.024411. https://www.osti.gov/servlets/purl/1544409.
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@article{osti_1544409,
title = {Computational investigation of half-Heusler compounds for spintronics applications},
author = {Ma, Jianhua and Hegde, Vinay I. and Munira, Kamaram and Xie, Yunkun and Keshavarz, Sahar and Mildebrath, David T. and Wolverton, C. and Ghosh, Avik W. and Butler, W. H.},
abstractNote = {We present first-principles density functional calculations of the electronic structure, magnetism, and structural stability of 378 XYZ half-Heusler compounds (with X= Cr, Mn, Fe, Co, Ni, Ru, Rh; Y=Ti, V, Cr, Mn, Fe, Ni; Z= Al, Ga, In, Si, Ge, Sn, P, As, Sb). We find that a “Slater-Pauling gap” in the density of states (i.e., a gap or pseudogap after nine states in the three atom primitive cell) in at least one spin channel is a common feature in half-Heusler compounds. We find that the presence of such a gap at the Fermi energy in one or both spin channels contributes significantly to the stability of a half-Heusler compound. We calculate the formation energy of each compound and systematically investigate its stability against all other phases in the open quantum materials database (OQMD). Here, we represent the thermodynamic phase stability of each compound as its distance from the convex hull of stable phases in the respective chemical space and show that the hull distance of a compound is a good measure of the likelihood of its experimental synthesis. We find low formation energies and mostly correspondingly low hull distances for compounds with X= Co, Rh, or N, Y= Ti or V, and Z= P, As, Sb, or Si. We identify 26 18-electron semiconductors, 45 half-metals, and 34 near half-metals with negative formation energy that follow the Slater-Pauling rule of three electrons per atom. Our calculations predict several new, as-yet unknown, thermodynamically stable phases, which merit further experimental exploration—RuVAs, CoVGe, FeVAs in the half-Heusler structure, and NiScAs, RuVP, RhTiP in the orthorhombic MgSrSi-type structure. Further, two interesting zero-moment half-metals, CrMnAs and MnCrAs, are calculated to have negative formation energy. In addition, our calculations predict a number of hitherto unreported semiconducting (e.g., CoVSn and RhVGe), half-metallic (e.g., RhVSb), and near half-metallic (e.g., CoFeSb and CoVP) half-Heusler compounds 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 various semiconducting and spintronics applications.},
doi = {10.1103/PhysRevB.95.024411},
journal = {Physical Review B},
number = 2,
volume = 95,
place = {United States},
year = {2017},
month = {1}
}
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