Magnetic and energetic properties of transition metal doped alumina

A doped non-diamagnetic alumina (Al₂O₃) would enable the usage of cutting edge technology, such as magnetoforming, to create advanced systems that take advantage of the high chemical and physical resilience of alumina. This study elucidates the magnetic properties of Cr, Fe, Ni, and Cu doped α- and ϑ-alumina. Density functional theory was used to predict the structural, electronic, and magnetic properties of doped alumina, as well as its stability. The results indicate that the dopant species and coordination environment are the most important factors in determining the spin density distribution and net magnetic moment, which will strongly direct the ability of the doped alumina to couple with an external field. Similar coordination environments in different phases produce similar spin densities and magnetic moments, indicating that the results presented in this work may be generalizable to the other five or more phases of alumina not studied here. (paper)