Electronic structure and magnetic and optical properties of double perovskite Bi2FeCrO6 from first-principles investigation

Double perovskite Bi2FeCrO6, related with multiferroic BiFeO3, is very interesting because of its strong ferroelectricity and high magnetic Curie temperature beyond room temperature. We investigate its electronic structure and magnetic and optical properties by using a full-potential density-functional method. Our optimization shows that it is a robust ferrimagnetic semiconductor. This nonmetallic phase is formed due to crystal field splitting and spin exchange splitting, in contrast to previous studies. Spin exchange constants and optical properties are calculated. Our Monte Carlo magnetic Curie temperature is 450 K, much higher than any previously calculated value and consistent with experimental results. Our study and analysis reveal that the main magnetic mechanism is an antiferromagnetic superexchange between Fe and Cr over the intermediate O atom. These results are useful in understanding such perovskite materials and exploring their potential applications.Physics, MultidisciplinarySCI(E)EI中国科技核心期刊(ISTIC)3ARTICLE4null2