Piezomagnetic properties and band structure of Mn3GaN calculated using density functional theory

Abstract

The antiperovskite Mn₃GaN in the Γ^5g configuration has a noncollinear magnetic ordering and exhibits the piezomagnetic effect. This study aims to replicate previous ab initio studies of Mn₃GaN. Magnetic moments are allowed to relax after applying various amounts of strain. Results show that the total magnetization varies linearly with strain up to ±2%. The observed response of the magnetization was stronger for negative strain than for positive strain. Calculations reveal that this net magnetization arises from the strain-induced rotation of the local magnetic moments associated with each Mn atom. In addition, numerical calculations of the band structure and density of states of Mn₃GaN are presented.