High-Throughput Computational Search for Half-Metallic Oxides.

Laalitha S I Liyanage,Marco Buongiorno Nardelli,Priya Gopal,Marco Fornari,Stefano Curtarolo,Jagoda Sławińska

doi:10.3390/molecules25092010

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. 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 spin channels. We are convinced that such a framework can help to design rules for the exploration of a vaster chemical space and enable the discovery of novel half-metallic oxides with properties on demand.

Highlights

Spintronics attempts to employ electron’s charge and spin degrees of freedom in novel computing and data storage applications, assumed to be faster and more energy efficient than their conventional counterparts [1,2]
Half-metals (HM), which are fully spin-polarized at the Fermi level [4,5,6,7] and only pass a spin-up or spin-down current, emerge as natural candidates to use as electrodes in such devices
The identification of half-metallic compounds integrable with mature architectures based on complementary metal oxide semiconductors (CMOS) would represent an important step towards broader implementation of spintronics

Summary

Introduction

Spintronics attempts to employ electron’s charge and spin degrees of freedom in novel computing and data storage applications, assumed to be faster and more energy efficient than their conventional counterparts [1,2] Successful development of such devices strongly depends on the availability and integration of diverse materials which would enable harnessing of electrons spins. The mixed spin current may impede the efficient spin injection, and limit the performance of devices utilizing either giant (GMR) or tunneling magnetoresistance (TMR) [3] In this regard, half-metals (HM), which are fully spin-polarized at the Fermi level [4,5,6,7] and only pass a spin-up or spin-down current, emerge as natural candidates to use as electrodes in such devices. The identification of half-metallic compounds integrable with mature architectures based on complementary metal oxide semiconductors (CMOS) would represent an important step towards broader implementation of spintronics

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Discussion

Conclusion