caa a22 4500 445383003 CHVBK 20180317143023.0 cr unu---uuuuu 170323e20110701xx s 000 0 eng 10.1007/s10948-010-1087-z doi (NATIONALLICENCE)springer-10.1007/s10948-010-1087-z Magnetic and Electronic Properties of Nitrogen-Doped Lanthanum Sesquioxide La2O3 as Predicted from First Principles [Elektronische Daten] [V. Bannikov, I. Shein, A. Ivanovskii] Using the ab initio FLAPW-GGA method, we examine the electronic and magnetic properties of nitrogen-doped non-magnetic sesquioxide La2O3 emphasizing the role of doping sites in the occurrence of d 0-magnetism. We predict the magnetization of La2O3 induced by nitrogen impurity in both octahedral and tetrahedral sites of the oxygen sublattice. The most interesting results are that (i) the total magnetic moments (about 1 μ B per supercells) are independent of the doping site, whereas (ii) the electronic spectra of these systems differ drastically: La2O3:N with six-fold coordinated nitrogen behaves as a narrow-band-gap magnetic semiconductor, whereas with four-fold coordinated nitrogen is predicted to be a magnetic half-metal. This effect is explained taking into account the differences in N- $2p_{z}^{\downarrow \uparrow}$ versus N- $2p_{x,y}^{\downarrow \uparrow}$ orbital splitting for various doping sites. Thus, the type of the doping site is one of the essential factors for designing of new d 0-magnetic materials with promising properties. Springer Science+Business Media, LLC, 2010 Nitrogen-doped sesquioxide La2O3 nationallicence Doping sites nationallicence Magnetic nationallicence Electronic properties nationallicence ab initio calculations nationallicence Bannikov V. Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, 620990, Yekaterinburg, Russia aut Shein I. Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, 620990, Yekaterinburg, Russia aut Ivanovskii A. Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, 620990, Yekaterinburg, Russia aut Journal of Superconductivity and Novel Magnetism Springer US; http://www.springer-ny.com 24/5(2011-07-01), 1693-1696 1557-1939 24:5<1693 2011 24 10948 https://doi.org/10.1007/s10948-010-1087-z text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10948-010-1087-z text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Bannikov V. Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, 620990, Yekaterinburg, Russia aut NATIONALLICENCE 700 1- Shein I. Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, 620990, Yekaterinburg, Russia aut NATIONALLICENCE 700 1- Ivanovskii A. Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, 620990, Yekaterinburg, Russia aut NATIONALLICENCE 773 0- Journal of Superconductivity and Novel Magnetism Springer US; http://www.springer-ny.com 24/5(2011-07-01), 1693-1696 1557-1939 24:5<1693 2011 24 10948 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer