High-throughput screening for spin-gapless semiconductors in quaternary Heusler compounds

Abstract

Based on high throughput density functional theory calculations, we performed systematic screening for spin-gapless semiconductors (SGSs) in quaternary Heusler alloys XX YZ (X, X , and Y are transition metal elements without Tc, and Z is one of B, Al, Ga, In, Si, Ge, Sn, Pb, P, As, Sb, and Bi). Following the empirical rule, we focused on compounds with 21, 26, or 28 valence electrons, resulting in 12, 000 possible chemical compositions. After systematically evaluating the thermodynamic, mechanical, and dynamical stabilities, we successfully identified 70 stable SGSs, confirmed by explicit electronic structure calculations with proper magnetic ground states. It is demonstrated that all four types of SGSs can be realized, defined based on the spin characters of the bands around the Fermi energy, and the type-II SGSs show promising transport properties for spintronic applications. The effect of spin-orbit coupling is investigated, resulting in large anisotropic magnetoresistance and anomalous Nernst effects. arXiv:1808.02684v1 [cond-mat.mtrl-sci]

Giant anomalous Hall and Nernst effect in magnetic cubic Heusler compounds

“…However, until now this is done specifically for timereversal symmetric, i.e., non-magnetic materials. For the investigation of magnetic materials the only possibility is to perform systematic calculations for each single compound which has been done for selected material classes [5][6][7][8][9][10][11][12][13][14][15] . The restriction to timereversal symmetric systems excludes not only a large number of compounds but also all kinds of properties that require broken time-reversal symmetry.…”

Special Issue on “Recent Advances in Novel Materials for Future Spintronics”

“…However, in the process of developing spintronic devices, we have also encountered many bottlenecks, including spin-polarized carrier generation and injection, long-range spin-polarization transport, and spin manipulation and detection. To overcome these problems, various types of spintronic materials have been proposed, such as spin-gapless semiconductors (SGSs) [7][8][9][10][11][12][13], Dirac half-metals [14,15], diluted magnetic semiconductors (DMSs) [16,17], and bipolar magnetic semiconductors (BMSs) [18][19][20]. In this SI, Liu et al [21] predicted two new 1:1:1:1 quaternary Heusler alloys, ZrRhTiAl and ZrRhTiGa, and studied their mechanical, magnetic, electronic, and half-metallic properties via first principles.…”

Structural, Electronic, Magnetic, and Elastic Properties of CoX′CrZ (X′ = Sc, Ti; Z = Al, Ga) Quaternary Heusler Alloys: First‐Principles Study

“…[ 33 ] Gao et al used high‐throughput screening to screen dozens of stable SGSs from more than 10 000 quaternary Heusler compounds. [ 34 ] He et al designed the quaternary Heusler compounds of the 18‐electron system by filling the voids in the half‐Heusler structure with Li atoms and used high throughput to screen out the quaternary Heusler alloys that meet the corresponding stability conditions. [ 35 ] In the near future, we believe that the combination of machine learning, high‐throughput methods, and first principles will provide indispensable help for the development of industry.…”