Structural phase transitions of Ga(Mn)N under high pressure

Abstract

Gallium nitride doped with a small concentration of manganese (Ga1−xMnxN) is one of diluted magnetic semiconductors which can be used for spintronic applications. In this work, Ga31Mn1N32 in the zinc blende (ZB) and rock salt (RS) structures were investigated. We employed the density functional theory (DFT) within the generalized gradient approximation (GGA) to study structural properties, the density of states and the magnetization. The structural phase transitions under pressure up to 60 GPa were also studied. We found that Ga31Mn1N32 in the ZB phase is stable at ambient pressure, and change to the RS phase at about 42 GPa. By using GGA+U, the absolute magnetization is 4.68 µB per cell at 0 GPa. We found also that the absolute magnetization is reduced under pressure.