精确计算多开壳层原子间磁耦合的从头算方法
Accurate evaluation of magnetic coupling between atoms with numerous open-shells : an ab-initio method
摘要：
提出了一种新的从头计算方法，用于精确计算多开壳层原子间的有效交换积分。这种方法适用于铁磁和反铁磁交换，直接或配体介导的交换。高自旋过渡金属氧化物，如KNiF 3，Ba 2CoS 3或YMnO 3的测试计算表现出非常好的准确性相比，无论是最好的从头计算-当这些是可行的-并与实验评估。
英文摘要：
We propose a new ab initio method designed for the accurate calculation of effective exchange integrals between atoms with numerous open-shells. This method applies to ferromagnetic as well as antiferromagnetic exchange, direct or ligand-mediated exchange. Test calculations on high spin transition metal oxides such as KNiF3, Ba2CoS3 or YMnO3 exhibit a very good accuracy compared either to the best ab initio calculations --when those are feasible-- and with experimental evaluations.
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