Magnetism without magnetic impurities in ZrO2 oxide

Abstract

We present an ab initio study of the magnetism induced in ZrO2 dioxide by substitution of the cation by an impurity from the groups 1A or 2A of the Periodic Table (K and Ca). It is demonstrated that the K impurity leads to a robust induced magnetic moment on the surrounding O atoms in the cubic ZrO2 host whilst Ca impurity leads to a nonmagnetic groundstate. The estimated Curie temperature is above room temperature.