Effects of alloying and strain on the magnetic properties of Fe₁₆N₂

Authors

Liqin Ke, Ames Laboratory US Department of EnergyFollow
Kirill D. Belashchenko, University of Nebraska-LincolnFollow
Mark van Schilfgaarde, King's College LondonFollow
Takao Kotani, Tottori University, Tottori, Japan
Vladimir P. Antropov, Ames Laboratory US Department of EnergyFollow

Date of this Version

2013

Document Type

Article

Citation

PHYSICAL REVIEW B 88, 024404 (2013)

Comments

©2013 American Physical Society

Abstract

The electronic structure and magnetic properties of pure and doped Fe₁₆N₂ systems have been studied in the local-density (LDA) and quasiparticle self-consistent GW approximations. The GW magnetic moment of pure Fe₁₆N₂ is somewhat larger compared to LDA but not anomalously large. The effects of doping on magnetic moment and exchange coupling were analyzed using the coherent potential approximation. Our lowest estimate of the Curie temperature in pure Fe₁₆N₂ is significantly higher than the measured value, which wemainly attribute to the quality of available samples and the interpretation of experimental results.We found that different Fe sites contribute very differently to the magnetocrystalline anisotropy energy (MAE), which offers a way to increase the MAE by small site-specific doping of Co or Ti for Fe. The MAE also increases under tetragonal strain.