Nykwest Erik C, Christopher Rinderspacher B, Elward Jennifer M, Brennan Raymond E, Limmer Krista R
Department of Physics, University of Connecticut, Storrs, CT 06269, United States of America.
J Phys Condens Matter. 2018 Oct 3;30(39):395801. doi: 10.1088/1361-648X/aada2a. Epub 2018 Aug 14.
A doped non-diamagnetic alumina (AlO) 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.
掺杂的非抗磁性氧化铝（AlO）将使前沿技术（如磁成型）的应用成为可能，从而创建利用氧化铝高化学和物理弹性的先进系统。本研究阐明了Cr、Fe、Ni和Cu掺杂的α-氧化铝和ϑ-氧化铝的磁性。采用密度泛函理论预测掺杂氧化铝的结构、电子和磁性及其稳定性。结果表明，掺杂剂种类和配位环境是决定自旋密度分布和净磁矩的最重要因素，这将强烈影响掺杂氧化铝与外场耦合的能力。不同相中的相似配位环境产生相似的自旋密度和磁矩，表明本文给出的结果可能适用于此处未研究的氧化铝的其他五个或更多相。
