Abstract
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. In addition, 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.
Original language | English (US) |
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Article number | 094410 |
Journal | Physical Review B |
Volume | 98 |
Issue number | 9 |
DOIs | |
State | Published - Sep 10 2018 |
Funding
The authors acknowledge financial support from the National Science Foundation through Grants No. DMREF-1235230 and No. DMREF-1235396. J.H. and C.W. (OQMD stability and SQS calculations) acknowledge financial support via ONR STTR Grant No. N00014-13-P-1056. The authors also acknowledge Advanced Research Computing Services at the University of Virginia and High Performance Computing staff from the Center for Materials for Information Technology at the University of Alabama for providing technical support that has contributed to the results in this paper. The computational work was done using the High Performance Computing Cluster at the Center for Materials for Information Technology, University of Alabama, resources of the National Energy Research Scientific Computing Center (NERSC), a DOE Office of Science User Facility supported by the Office of Science of the U. S. Department of Energy under Contract No. DE-AC02-05CH11231 and the Rivanna high-performance cluster at the University of Virginia.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics