Computational investigation of inverse Heusler compounds for spintronics applications

作     者：Jianhua Ma Jiangang He Dipanjan Mazumdar Kamaram Munira Sahar Keshavarz Tim Lovorn C. Wolverton Avik W. Ghosh William H. Butler 

作者机构：Department of Electrical and Computer Engineering University of Virginia Charlottesville Virginia 22904 USA Department of Materials Science and Engineering Northwestern University Evanston Illinois 60208 USA Department of Physics Southern Illinois University Carbondale Illinois 62901 USA Center for Materials for Information Technology University of Alabama Tuscaloosa Alabama 35401 USA Department of Physics and Astronomy University of Alabama Tuscaloosa Alabama 35401 USA 

出 版 物：《Physical Review B》 (Phys. Rev. B)

年 卷 期：2018年第98卷第9期

页      面：094410-094410页

核心收录：

基　　金：University of Alabama, UA National Science Foundation, NSF University of Virginia, UV Office of Science, SC National Science Foundation, NSF, (1235396, 1235230, N00014-13-P-1056, DMREF-1235396, DMREF-1235230) National Science Foundation, NSF U.S. Department of Energy, USDOE, (DE-AC02-05CH11231) U.S. Department of Energy, USDOE 

主　　题：Magnetism Spin polarization Spintronics Half-metals Heusler alloy 

摘      要：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.