Structure and static properties of indium nitride at low and moderate pressures

The E(V) phase diagram of different crystal structures of indium nitride is studied theoretically, using density functional theory, pseudopotential and full-potential LMTO methods. The high-pressure phase is identified as rocksalt and is found to be semiconducting. The transition pressure is predicted, and the lattice constants, the internal distortion parameter of the wurtzite structure, the bulk modulus, the pressure derivative of the bulk modulus, and the equilibrium energies are obtained for both low- and high-pressure phases. Trends in the transition pressures are discussed.