High-Throughput Computational Screening for Bipolar Magnetic Semiconductors

Abstract

Searching ferromagnetic semiconductor materials with electrically controllable spin polarization is a long-term challenge for spintronics. Bipolar magnetic semiconductors (BMS), with valence and conduction band edges fully spin polarized in different spin directions, show great promise in this aspect because the carrier spin polarization direction can be easily tuned by voltage gate. Here, we propose a standard high-throughput computational screening scheme for searching BMS materials. The application of this scheme to the Materials Project database gives 11 intrinsic BMS materials (1 experimental and 10 theoretical) from nearly ~40000 structures. Among them, a room-temperature BMS Li 2 V 3 TeO 8 (mp-771246) is discovered with a Curie temperature of 478 K. Moreover, the BMS feature can be maintained well when cutting the bulk Li 2 V 3 TeO 8 into (001) nanofilms for realistic applications. This work provides a feasible solution for discovering novel intrinsic BMS materials from various crystal structure databases, paving the way for realizing electric-field controlled spintronics devices.