High-Throughput Computational Search for Half-Metallic Oxides.

ABSTRACT: Half metals are a peculiar class of ferromagnets that have a metallic density of states at the Fermi level in one spin channel and simultaneous semiconducting or insulating properties in the opposite one. Even though they are very desirable for spintronics applications, identification of robust half-metallic materials is by no means an easy task. Because their unusual electronic structures emerge from subtleties in the hybridization of the orbitals, there is no simple rule which permits to select a priori suitable candidate materials. Here, we have conducted a high-throughput computational search for half-metallic compounds. The analysis of calculated electronic properties of thousands of materials from the inorganic crystal structure database allowed us to identify potential half metals.

SUBMITTER: Liyanage LSI 

PROVIDER: S-EPMC7248829 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature