Kamali S, Shih K, Barbiellini B, Wang Y J, Kaprzyk S, Itou M, Bansil A, Sakurai Y
Department of Mechanical, Aerospace and Biomedical Engineering, University of Tennessee Space Institute, Tullahoma, TN 37388, USA.
J Phys Condens Matter. 2015 Nov 18;27(45):456003. doi: 10.1088/0953-8984/27/45/456003. Epub 2015 Oct 16.
We discuss the ground state electronic structure and magnetization properties of a series of NiFe2-x Al x O4 solid solutions (x = 0.0, 0.4, 0.8, 1.2, 1.6, and 2.0) using magnetic Compton scattering measurements, together with parallel first-principles computations. In this way, we systematically extract the complicated cation distributions in this ferrite system as a function of x. The relationship between the electronic ground state, magnetism, and cation distributions is explained in terms of a model, validated by our first-principles computations, wherein the magnetic properties of the three cation distributions are assumed to be different. A good accord is found between the computed and measured magnetic Compton profiles.
我们使用磁康普顿散射测量以及并行的第一性原理计算，来讨论一系列NiFe₂₋ₓAlₓO₄固溶体（x = 0.0、0.4、0.8、1.2、1.6和2.0）的基态电子结构和磁化特性。通过这种方式，我们系统地提取了该铁氧体系统中作为x函数的复杂阳离子分布。根据一个模型解释了电子基态、磁性和阳离子分布之间的关系，该模型经我们的第一性原理计算验证，其中假设三种阳离子分布的磁性不同。计算得到的和测量得到的磁康普顿轮廓之间有很好的一致性。
