稀掺V的CuInTe $_2$中的本征长程反铁磁耦合
Intrinsic long range antiferromagnetic coupling in dilutely V doped CuInTe$_2$
摘要：
尽管超交换机制介导的各种磁序，长程反铁磁耦合（AFM）的存在是未知的。基于密度泛函理论的计算，我们发现了V掺杂CuInTe $_2$中的本征长程原子力显微镜耦合.原子力显微镜的耦合主要是由于$p-d$耦合和电子沿相互作用链的重新分布。$p$和$d$轨道之间相对较小的能量差以及掺杂剂的d轨道和垫脚石位置之间较小的能量差可以增强这种AFM构型的稳定性。提出了一个多带哈伯德模型，为黄铜矿稀磁半导体（DMS）中的长程原子力显微镜（AFM）耦合提供了理论基础。
英文摘要：
Despite the various magnetic orders mediated by superexchange mechanism, the existence of a long range antiferromagnetic (AFM) coupling is unknown. Based on DFT calculations, we discovered an intrinsic long range AFM coupling in V doped CuInTe$_2$. The AFM coupling is mainly due to the $p-d$ coupling and electron redistribution along the interacting chains. The relatively small energy difference between $p$ and $d$ orbitals and the small energy difference between d orbitals of the dopants and that of stepping stone sites can enhance the stability of this AFM configuration. A multi-bands Hubbard model was proposed to provide fundamental understanding to the long range AFM coupling in chalcopyrite diluted magnetic semiconductors(DMS).
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