It remains a challenge to induce robust long-range ferromagnetism in graphene. Doping nitrogen in high concentration is considered as a potential approach. In this paper, three new graphitic carbon nitride structures with energetic stability in chemical formulae of C 10 N 6 , C 9 N 7 and C 7 N 9 are proposed and investigated by first-principles calculation. Both C 10 N 6 and C 9 N 7 are half-metals, and C 7 N 9 is a spin-polarized metal. The itinerant p electrons occupy the spin-polarized narrow bands near the Fermi level, which induces Stoner ferromagnetism in the C 10 N 6 and C 9 N 7 . The direct exchange between the delocalized magnetic moment of the itinerant π electrons is responsible for the ferromagnetism in the C 7 N 9 . The magnetic moment is determined by both spin-polarized electronic stru...

中文翻译：

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石墨氮化碳中氮缺陷触发的铁磁性

在石墨烯中诱导强大的远距离铁磁性仍然是一个挑战。高浓度的氮掺杂被认为是一种潜在的方法。本文提出了三种新的具有高能稳定性的石墨碳氮化物结构，其化学式为C 10 N 6，C 9 N 7和C 7 N 9，并通过第一性原理计算进行了研究。C 10 N 6和C 9 N 7均为半金属，C 7 N 9为自旋极化金属。流动的p电子占据费米能级附近的自旋极化窄带，这会在C 10 N 6和C 9 N 7中引起斯托纳铁磁性。巡回π电子的离域磁矩之间的直接交换负责C 7 N 9中的铁磁性。磁矩由两个自旋极化电子结构决定。