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标题：NiS - An unusual self-doped, nearly compensated antiferromagnetic metal
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作者：S. K. Panda ; I. Dasgupta ; E. Şaşıoğlu 等
期刊名称：Scientific Reports
电子版ISSN：2045-2322
出版年度：2013
卷号：3
DOI：10.1038/srep02995
出版社：Springer Nature
摘要：NiS, exhibiting a text-book example of a first-order transition with many unusual properties at low temperatures, has been variously described in terms of conflicting descriptions of its ground state during the past several decades. We calculate these physical properties within first-principle approaches based on the density functional theory and conclusively establish that all experimental data can be understood in terms of a rather unusual ground state of NiS that is best described as a self-doped, nearly compensated, antiferromagnetic metal, resolving the age-old controversy. We trace the origin of this novel ground state to the specific details of the crystal structure, band dispersions and a sizable Coulomb interaction strength that is still sub-critical to drive the system in to an insulating state. We also show how the specific antiferromagnetic structure is a consequence of the less-discussed 90° and less than 90° superexchange interactions built in to such crystal structures.