Ab initio calculation of chromium oxide containing Ti dopant

► Microstructure changes in chromium oxide due to the Ti doping. ► Discovery of magnetism in Ti-doped α-Cr2O3 crystal. ► Explanation of the origin of n-type electrical conductivity. ► Detailed analysis of electronic properties and density of states. ► As to authors' knowledge, Ti-doped crystal is studied for the first time by the DFT.