Theoretical Study Of Magnetic Properties Of Vn, Crn, Mnn, Fen And Con Under Strain

We present an ab initio tooled study on magnetic and electronic properties of 3d transition metals mononitrides under hydrostatic and biaxial strain, in wurtzite (w) and zincblende (zb) structure, and find all of them to become half-metallic (HM) under lattice expansion in the zb structure. The first compound to become HM under lattice expansion is MnN, followed by CrN, VN, FeN and CoN, with integer magnetic moments of 4, 3, 2, 5 and 6 μ B, respectively. We investigate the possibility of MBE growing of zb-CrN on cubic GaN. © 2007 American Institute of Physics.89312271228Rao, B.K., Jena, P., (2002) Phys. Rev. Lett., 89, pp. 185504-185511Das, G.P., Rao, B.K., Jena, P., (2004) Phys. Rev. B, 69, p. 214422Miao, M.S., Lambrecht, W.R.L., (2005) Phys. Rev. B, 71, p. 214405Marques, M., Teles, L.K., Scolfaro, L.M.R., Fürthmüller, J., Bechstedt, F., Ferreira, L.G., (2005) Appl. Phys. Lett., 86, p. 164105Kresse, G., Joubert, D., (1999) Phys. Rev. B, 59, p. 1758Wang, Y., Perdew, J.P., (1991) Phys. Rev. B, 43, p. 891