论文标题
一半金属MN4（M = M = MN，Fe，CO）中的大型自旋差距具有N2二聚体
Large spin gaps in half metals MN4 (M=Mn, Fe, Co) with N2 dimers
论文作者
论文摘要
我们预测Cutic MN4（M = MN，FE，CO）都是一半金属，最大的自旋间隙为〜5 eV。它们具有强大的铁磁基态，居里温度最高，高达〜103K。我们的计算表明这些化合物在能量方面受到偏爱，动态和机械稳定。有人提出，由于N2二聚体的电负性降低，这3D转换金属的自掺杂发生在MN4中。该模型也可以很好地解释计算出的整数磁矩，MN4的较大自旋间隙以及NIN4的半导体行为。我们的结果突出了过渡金属离子与非金属实体之间的电负性差异在形成一半金属以及N2二聚体在增大氮化物半金属的自旋间隙中的作用。
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.
