Semiconductor-metal and semiconductor-magnetic half-metal phase transitions in layered SrAgSeF phases doped with oxygen and nitrogen

Abstract

Results of ab initio band calculations for a layered nonmagnetic SrAgSeF semiconductors consisting of [SrF]/[AgSe] alternating blocks show that the partial O → F substitution leads to a semiconductormetal phase transition due to “metallization” of the [AgSe] bocks. The oxygen-doped SrAgSeF1 − xOx phase possesses a metal/semiconductor periodic structure formed by alternating [AgSe] and [SrF1 − xOx] blocks, respectively. On the contrary, the partial N → F substitution induces a semiconductor-magnetic half-metal phase transition. The resulting SrAgSeF1 − xNx system may be of interest as a new material for spintronics.