Magnetism without magnetic impurities in oxides ZrO2 and TiO2Report as inadecuate




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* Corresponding author 1 Theoretical 2 Condensed Matter Theory Prague 3 MagSup - Magnétisme et Supraconductivité NEEL - Institut Néel

Abstract : We apply the density functional technique to investigate the magnetism induced in transition metal dioxides ZrO2 and TiO2 by substitution of the cation by a vacancy or an impurity from the groups 1A or 2A of the periodic table, where the impurity is either K or Ca. It is demonstrated that the vacancy and the K-impurity leads to a robust induced magnetic moment on the surrounding O-atoms for both the cubic ZrO2 and rutile TiO2 host crystals. The native O-vacancy does not induce a magnetic moment in the host dioxide crystal.

Keywords : Physical Sciences





Author: Frantisek Maca - Josef Kudrnovsky - Vaclav Drchal - Georges Bouzerar -

Source: https://hal.archives-ouvertes.fr/



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