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First-Principles Study of the Preference for Zinc-Blende or Rocksalt Structures in FeN and CoN
Physical Review B (2004)
  • Pavel Lukashev, University of Northern Iowa
  • Walter R.L. Lambrecht, Case Western Reserve University
The energies of zinc-blende and rocksalt structures FeN and CoN were calculated as function of lattice constant using the local density approximation and generalized gradient approximation density functional methods and the linear muffin-tin orbital band-structure method. The zinc-blende structure is found to be preferred in both cases at ambient pressure. The transition pressure for the zinc-blende to rocksalt phase transition is calculated to be about 50 and 30GPa for FeN and CoN, respectively. Spin-polarized calculations indicate that rocksalt FeN has a small but nonzero magnetic moment near its equilibrium lattice constant, while CoN has zero magnetic moment below a certain critical value of the lattice constant. The magnetic moment increases abruptly near a certain critical lattice constant for both materials. The zinc-blende phases are found to be nonmagnetic. In FeN a ferromagnetic ordering is predicted but the energy difference with the antiferromagnetic AFM-I alignment is very small. Densities of states and band structures are given for both structures and used to discuss the structural preference and magnetic behavior.
Publication Date
December 8, 2004
Citation Information
Pavel Lukashev and Walter R.L. Lambrecht. "First-Principles Study of the Preference for Zinc-Blende or Rocksalt Structures in FeN and CoN" Physical Review B Vol. 70 Iss. 24 (2004)
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