High-throughput screening for antiferromagnetic Heusler compounds using density functional theory

Commonly used antiferromagnets contain expensive precious metals, which limits their applicability. Novel materials that are made of abundant elements are thus required for a large scale application, e.g., in spintronic devices. We propose a combinatorial, high-throughput approach based on density functional theory calculations to search for such new antiferromagnets. The power of the method is demonstrated by screening the ternary Heusler compounds for antiferromagnetic phases. We utilize the AFLOWLib, a computational materials database that contains over one million ternary phases. Among these we identify 291 potentially stable magnetic Heusler compounds. By explicitly checking for antiferromagnetic configurations we identify 70 antiferromagnetic Heusler compounds. Comparison with available experimental data shows that the method has excellent selectivity: all known antiferromagnetic Heusler compounds are correctly identified and no material is erroneously assigned an antiferromagnetic ground state. By calculating the Neel temperatures we predict 21 antiferromagnetic Heusler compounds with a Neel temperature above room temperature.