单层CrI3的应变可调磁电性质
Strain-tunable magnetic and electronic properties of monolayer CrI3
摘要：
二维CrI 3是一种铁磁半导体，居里温度约为45 K，因此引起了人们的广泛关注。通过第一性原理计算，我们发现CrI 3的磁性基态在双轴应变下是可变的。我们的理论研究表明，单层CrI 3的基态在压缩下是铁磁的，但在拉伸下成为反铁磁。特别地，转变发生在可行的面内应变约1.8%下。当应变从-15%到10%变化时，伴随着磁基态的转变，它经历了从磁性金属到半金属到半导体再到自旋相关半导体的转变。我们把这些跃迁归因于Cr原子d轨道和I原子p轨道的变化。本文报道了应变CrI_3的一系列磁、电子相变，这将有助于理论和实验研究者进一步了解CrI_3及其类似物的可调谐电子和磁性。
英文摘要：
Two-dimensional CrI3 has attracted much attention as it is reported to be a ferromagnetic semiconductor with the Curie temperature around 45K. By performing first-principles calculations, we find that the magnetic ground state of CrI3 is variable under biaxial strain. Our theoretical investigations show that the ground state of monolayer CrI3 is ferromagnetic under compression, but becomes antiferromagnetic under tension. Particularly, the transition occurs under a feasible in-plane strain around 1.8%. Accompanied by the transition of the magnetic ground state, it undergoes a transition from magnetic-metal to half-metal to half-semiconductor to spin-relevant semiconductor when strain varies from -15% to 10%. We attribute these transitions to the variation of the d-orbitals of Cr atoms and the p-orbitals of I atoms. Generally, we report a series of magnetic and electronic phase transition in strained CrI3, which will help both theoretical and experimental researchers for further understanding of the tunable electronic and magnetic properties of CrI3 and their analogous.
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