Density functional theory is used to study the effect of compressive and tensile biaxial strain on ${\mathrm{Mn}}_3\mathrm{GaN}$. ${\mathrm{Mn}}_3\mathrm{GaN}$ is a noncollinear antiferromagnetic antiperovskite with a similar structure to that of an ideal cubic oxide perovskite, but with cations at the octahedral sites while the anion, nitrogen, is found at the B site. The present study explores the response of ${\mathrm{Mn}}_3\mathrm{GaN}$ to (001) strain, considering biaxial strain levels ranging from $-5$% to 5%. It is found that the electron structure is insensitive to tensile strain. The study supports previous results in that a spin-canted antiferromagnetic order emerges due to tensile strain, inducing net magnetization. Compressive strain collapses the noncollinear antiferromagnetic spin structure and induces a ferrimagnetic order at $-2$% strain. Notably, in contrast with oxide perovskites, ${\mathrm{Mn}}_3\mathrm{GaN}$ does not respond to strain by octahedral tilt, but rather by intraband redistributions of charge between Mn $d$ states. Despite the similar structure to oxide perovskites, the bonds between the B-site anion and octahedral site cations in ${\mathrm{Mn}}_3\mathrm{GaN}$ bonds are less rigid, such that strain is instead accommodated by a change in bond length rather than a change in bond angles.

Close

PrevNext

View figure in article

• Density of states
• First-principles calculations
• Magnetic texture
• Magnetism