Effect of substitutional doping on the Néel temperature of Cr₂O₃

Authors

Sai Mu, University of Nebraska-LincolnFollow
Aleksander L. Wysocki, University of Nebraska-LincolnFollow
Kirill D. Belashchenko, University of Nebraska-LincolnFollow

Date of this Version

2013

Document Type

Article

Citation

PHYSICAL REVIEW B 87, 054435 (2013)

Comments

©2013 American Physical Society

Abstract

First-principles calculations are used to explore the possibility of enhancing the Néel temperature T_N of the magnetoelectric antiferromagnet Cr₂O₃ by substitutional doping.We describe the electronic structure of transition metal (V, Ti, Mn, Fe, Co, and Ni) and anion (N and B) impurities and evaluate their effect on the exchange interaction.We find that, although transition-metal impurities and N are likely to reduce T_N, substitution of O by B is likely to increase it. Both N and B impurities introduce impurity states mediating strong hybridization and magnetic interaction between the neighboring Cr ions. For N impurities, this leads to magnetic frustration, but in the case of B substitution, the stability of the ground antiferromagnetic state is enhanced.