The indirect‐exchange interaction between nuclear spins in Cu and Ag has been calculated using band structures based on two different methods: a self‐consistentabinitiomethod and a semiempirical parametrized method. The results from the different band approaches agree with one another more closely than either of them does with the conventional result based on free‐electron bands and constant matrix elements. The oscillatory nature of the interaction is similar in each case but the nearest‐neighbor interaction is far more significant in the former cases. It is concluded that the simpler, parametrized approach gives satisfactory results but that there is insufficient evidence at this stage for any of the theoretical results to be chosen as the definitive one to be used in explaining the ordering of the nuclear spins in Cu.
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机译:Cu 和 Ag 中核自旋之间的间接&连字符;交换相互作用已使用基于两种不同方法的能带结构计算:自连字符;一致abinitio方法和半经验参数化方法。不同能带方法的结果彼此之间的一致性比它们中的任何一种都更接近于基于自由&连字符;电子能带和恒定矩阵元素的传统结果。在每种情况下,相互作用的振荡性质都是相似的,但在前一种情况下,最近的邻域相互作用要重要得多。得出的结论是,更简单的参数化方法给出了令人满意的结果,但现阶段没有足够的证据选择任何理论结果作为解释Cu中核自旋顺序的最终结果。
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