First-Principles Study of Vacancy Effect on Electronic and Magnetic Properties of Iron Sulfide (FeS)

摘要

Troilite ion sulfide (FeS) is a metal-insulator transition material that naturally found in the Earth’s crust. This material has an antiferromagnetic (AFM) configuration in its��direction. Moreover, this hexagonal phase of FeS was recently predicted to exhibit magnetoelectric behavior.[1] However, the compound tends to have Fe vacancy, either synthesized or found in nature (i.e., meteorite). Despite the hurdles in finding its stoichiometric, FeS holds great potential in many different applications, such as spintronics devices and energy storage devices.[2] Therefore, a complete study of the vacancy effect on FeS is needed to understand this material’s property.