caa a22 4500 463224779 CHVBK 20180405153223.0 cr unu---uuuuu 170326e20070401xx s 000 0 eng 10.1007/s10853-006-0233-2 doi (NATIONALLICENCE)springer-10.1007/s10853-006-0233-2 Electronic structure and pressure dependence of magnetic properties of Fe/N/Fe multi-layers [Elektronische Daten] [A. dos Santos, J. Krause, C. Kuhnen] The electronic structure and magnetic properties of the Fe/N/Fe multi-layers were obtained by means of self-consistent band structure calculations employing the Linear Muffin-Tin Orbital method (LMTO). Calculations were carried out for several lattice parameters in order to obtain ground-state properties such as equilibrium lattice parameters and the critical pressure of these multi-layers. The analysis of the density of states at equilibrium volume gives a good understanding of the electronic and magnetic properties of these multi-layers, showing remarkable differences from the bulk properties of iron-based nitrides. Ferromagnetic calculations show that the Fe/N/Fe multi-layers, at equilibrium volume, have a ferrimagnetic order of 1.45μB and −0.22μB as the magnetic moments at the two non-equivalent iron sites. At nitrogen sites a moment magnetic of −0.16μB was found, which is opposite to the very small values found in bulk iron nitrides. The magnetic moment and hyperfine field (the Fermi Contact) show a strong dependence with the lattice spacing with a collapse of the magnetic moments at certain critical lattice spacing. Springer Science+Business Media, LLC, 2007 dos Santos A. Universidade Regional Integrada do Alto Uruguai e das Missões - URI, Campus Santo Ângelo, Santo Angelo, RS, Brazil aut Krause J. Universidade Regional Integrada do Alto Uruguai e das Missões - URI, Campus Santo Ângelo, Santo Angelo, RS, Brazil aut Kuhnen C. Departamento de Física, Universidade Federal de Santa Catarina, Florianopolis, SC, Brazil aut Journal of Materials Science Kluwer Academic Publishers-Plenum Publishers; http://www.springer-ny.com 42/7(2007-04-01), 2282-2289 0022-2461 42:7<2282 2007 42 10853 https://doi.org/10.1007/s10853-006-0233-2 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10853-006-0233-2 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- dos Santos A. Universidade Regional Integrada do Alto Uruguai e das Missões - URI, Campus Santo Ângelo, Santo Angelo, RS, Brazil aut NATIONALLICENCE 700 1- Krause J. Universidade Regional Integrada do Alto Uruguai e das Missões - URI, Campus Santo Ângelo, Santo Angelo, RS, Brazil aut NATIONALLICENCE 700 1- Kuhnen C. Departamento de Física, Universidade Federal de Santa Catarina, Florianopolis, SC, Brazil aut NATIONALLICENCE 773 0- Journal of Materials Science Kluwer Academic Publishers-Plenum Publishers; http://www.springer-ny.com 42/7(2007-04-01), 2282-2289 0022-2461 42:7<2282 2007 42 10853 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer