Structural, electronic and magnetic properties of Mn3N2(0Â 0Â 1) surfaces

Spin-polarized first-principles total energy calculations have been performed to study the structural, electronic and magnetic properties of Mn3N2(0 0 1) surfaces. It is found that three surface terminations are energetically stable, in agreement with previous scanning tunneling microscopy experiments that have found three different electronic contrasts in their images. It is also found that in all three cases, the topmost layer has a MnN stoichiometry. Density of states calculations show a metallic behavior for all the stable structures with the most important contribution close to the Fermi level coming from the Mn-d orbitals. Our Tersoff-Hamann scanning tunneling microscopy simulations are in good agreement with previous experimental results.