含N2二聚体的半金属MN4（M=Mn，Fe，Co）的大自旋能隙
Large spin gaps in half metals MN4 (M=Mn, Fe, Co) with N2 dimers
摘要：
我们预测，立方MN 4（M=Mn，Fe，Co）是所有的半金属与最大的自旋间隙高达~ 5 eV。它们具有强的铁磁基态，最高居里温度可达~ 103 K.我们的计算表明，这些化合物是积极的青睐，动态和机械稳定。有人提出，这些3d过渡金属的自掺杂发生在MN 4由于N2二聚体的电负性的降低。该模型能很好地解释MN 4的整数磁矩、大的自旋能隙和NiN 4的半导体行为。我们的研究结果突出了过渡金属离子和非金属实体之间的电负性的差异，形成半金属和N2二聚体的作用，在扩大自旋间隙氮化物半金属。
英文摘要：
We predict that cubic MN4 (M=Mn, Fe, Co) are all half metals with the largest spin gap up to ~ 5 eV. They possess robust ferromagnetic ground states with the highest Curie temperature up to ~ 103 K. Our calculations indicate these compounds are energetically favored, dynamically and mechanically stable. It is proposed that self-doping of these 3d transition metals occurs in MN4 due to the reduction in electronegativity of N2 dimers. This model can well explain the calculated integer magnetic moments, large spin gaps of MN4 and semiconducting behavior for NiN4 as well. Our results highlight the difference in electronegativity between transition metal ions and non-metal entities in forming half metals and the role of N2 dimer in enlarging the spin gaps for nitride half metals.
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