轨道有序非共线尖晶石MnV $_2$ O $_4$的交换常数和自旋波
Exchange constants and spin waves of the orbital ordered, non-collinear spinel MnV$_2$O$_4$
摘要：
本文利用磁力理论和密度泛函理论的局域自旋密度近似，结合Hubbard相互作用U的修正，研究了MnV $_2$ O $_4$的交换常数.我们得到了尖晶石中钒原子三种不同轨道排列的交换。然后，我们将交换常数映射到具有单离子各向异性的海森堡模型，并求解尖晶石的非共线低温相的自旋波激发。单离子各向异性参数是由原子多重态精确对角化程序计算得到的，考虑了晶体场分裂和自旋轨道耦合的影响。我们发现我们的轨道有序设置与以前报道的实验自旋波中子散射确定的自旋波之间的良好协议。因此，我们可以从文献中存在的各种建议中确定正确的轨道顺序。
英文摘要：
We study the exchange constants of MnV$_2$O$_4$ using magnetic force theorem and local spin density approximation of density functional theory supplemented with a correction due to on-site Hubbard interaction U. We obtain the exchanges for three different orbital orderings of the Vanadium atoms of the spinel. We then map the exchange constants to a Heisenberg model with single-ion anisotropy and solve for the spin-wave excitations in the non-collinear, low temperature phase of the spinel. The single-ion anisotropy parameters are obtained from an atomic multiplet exact-diagonalization program, taking into effect the crystal-field splitting and the spin-orbit coupling. We find good agreement between the spin waves of one of our orbital ordered setups with previously reported experimental spin waves as determined by neutron scattering. We can therefore determine the correct orbital order from various proposals that exist in the literature.
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