High-Throughput Computational Screening for Bipolar Magnetic Semiconductors

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 similar to 40000 structures. Among them, a room-temperature BMS Li2V3TeO8 (mp-771246) is discovered with a Curie temperature of 478 K. Moreover, the BMS feature can be maintained well when cutting the bulk Li2V3TeO8 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.

Automated summary

Searching for ferromagnetic semiconductor materials with electrically controllable spin polarization has been a long-term challenge in spintronics. In this study, a high-throughput computational screening scheme was proposed and successfully used to discover 11 intrinsic bipolar magnetic semiconductor materials. One of the materials, Li2V3TeO8, was found to exhibit room-temperature Curie temperature and maintained its bipolar magnetic semiconductor feature in nanofilms.