Effect of doping and strain on N\'{e}el temperature of Cr$_{2}$O$_{3}$: An ab initio study

Cr$_{2}$O$_{3}$ is a promising material for applications involving electrically switchable exchange bias [1]. For practical purposes it is desirable to enhance its N\'{e}el temperature (308K). Here we employ first principles calculations to elucidate the effect of substitutional doping and epitaxial strain on electronic structure and magnetism of Cr$_{2}$O$_{3}$. We use the supercell method and consider both transition metal (V, Ti, Mn, Fe, Co, Ni) and anion (N, B) impurities. We deduce the effect of doping on N\'{e}el temperature (T$_{N})$ by calculating the total energy change when the local moment on a transition metal impurity or on the Cr atoms near the anion impurity is flipped. We found that the transition metal impurities and N are detrimental to T$_{N}$. On the other hand, B impurities are expected to increase the Neel temperature. \\[4pt] [1] X. He. \textit{et. al. }Nature Matter. \textbf{9}, 579 (2010).