High-Throughput Computational Screening for Bipolar Magnetic Semiconductors.

Haidi Wang,Jinlong Yang,Qingqing Feng,Xingxing Li

doi:10.34133/2022/9857631

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 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.

Highlights

In the era of big data, information transmission, processing, and storage are under spotlight in the research field
We propose a standard high-throughput computational screening scheme for exploring bipolar magnetic semiconductor (BMS) materials from nowadays crystal structure databases based on six filters, i.e., initialization filter, magnetic filter, stability filter, band gap filter, doping filter, and refinement filters
For energy above convex hull (Eabh), it measures the energy for a material to decompose into the set of the most stable materials

Summary

Introduction

In the era of big data, information transmission, processing, and storage are under spotlight in the research field. The development and utilization of the freedom of spin of electrons in this new era are the epitome of the so-called spintronics [1–4] Its outstanding features, such as faster data processing speed, higher circuit integration, lower energy consumption, and nonvolatility, make it advantageous in information transmission and storage [5]. As a foundation of spintronics, functional spintronics materials such as half metallic ferromagnets (HMF), half semiconductors (HSC), and spin gapless semiconductors (SGS) have been widely investigated [6–9]. Thanks to its special band structure, the current passing through this kind of material can be totally spin polarized on the one hand, and the spin polarization direction of the current can be directly tuned by applying gate voltage on the other hand

Methods

Results

Conclusion