Structural phase transitions and magnetism of Cr doped InN under high pressure

The density functional theory (DFT) calculations within the generalized gradient approximation + U (GGA + U) had been performed to acquire the electronic structure, enthalpy, and magnetic properties of Cr0.5In0.5N under hydrostatic pressure of 0 GPa-20 GPa, the three common structures of InN were used as doped subjects to study related properties of Cr doped InN, including wurtzite (B-4), zinc-blende (B-3) and rocksalt phase (B-1). The enthalpy calculations demonstrated the doped system would occur structural phase transitions at high pressure, and the transition pressures were 7.20 GPa and 9.09 GPa for B-4 to B-1 and B-3 to B1, respectively. Moreover, the total DOS and partial DOS showed a half-metallic character for all doped structures, also showed spin polarization of Cr0.5In0.5N. The total magnetic moment and local magnetic moment were investigated from the ferromagnetic structures of Cr0.5In0.5N, the total magnetic moment of B-1 was always 3 mu(B) under normal pressure or high pressure, however, the total magnetic moment of B-3 increased with pressure, and it would reach a maximum of 3 mu(B) under high pressure. What's more, we found that the Curie temperature (TC) of B-3 decreased slowly with pressure increasing, and the T-C was higher than room temperature under the pressure of less than 20 GPa all the time.