Magnetism without magnetic impurities in oxides ZrO2 and TiO2
Materials Science
2013-06-27 v1
Abstract
We perform a theoretical study of 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. In the present study both supercell and embedded cluster methods are used. 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. On the other hand it is shown that Ca-impurity leads to a non magnetic state. The native O-vacancy does not induce a magnetic moment in the host dioxide crystal.
Keywords
Cite
@article{arxiv.0711.0280,
title = {Magnetism without magnetic impurities in oxides ZrO2 and TiO2},
author = {Frantisek Maca and Josef Kudrnovsky and Vaclav Drchal and Georges Bouzerar},
journal= {arXiv preprint arXiv:0711.0280},
year = {2013}
}
Comments
7 pages, 5 figures, submitted