Molecules, Vol. 25, Pages 2010: High-Throughput Computational Search for Half-Metallic Oxides

Molecules, Vol. 25, Pages 2010: High-Throughput Computational Search for Half-Metallic Oxides Molecules doi: 10.3390/molecules25092010 Authors: Laalitha S. I. Liyanage Jagoda Sławińska Priya Gopal Stefano Curtarolo Marco Fornari Marco Buongiorno Nardelli 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. Remarkably, we have found over two-hundred strong half-metallic oxides; several of them have never been reported before. Considering the fact that oxides represent an important class of prospective spintronics materials, we have discussed them in further detail. In particular, they have been classified in different families based on the number of elements, structural formula, and distribution of density of states in the s...
Source: Molecules - Category: Chemistry Authors: Tags: Article Source Type: research