空中骑兵
杰纳斯
点反射
凝聚态物理
挫折感
单层
材料科学
哈密顿量(控制论)
磁矩
分子动力学
从头算
化学物理
物理
纳米技术
计算化学
化学
量子力学
数学优化
数学
作者
Taylan Görkan,Jyotirish Das,Jesse Kapeghian,Muhammad Akram,Johannes V. Barth,Sefaattin Tongay,Ethem Aktürk,Onur Erten,Antía S. Botana
标识
DOI:10.1103/physrevmaterials.7.054006
摘要
We present a comprehensive theory of the magnetic phases in monolayer nickel-based Janus dihalides (NiIBr, NiICl, NiBrCl) through a combination of first-principles calculations and atomistic simulations. Phonon band structure calculations and finite-temperature molecular dynamics simulations show that Ni-dihalide Janus monolayers are stable. The parameters of the interacting spin Hamiltonian extracted from ab initio calculations show that nickel-dihalide Janus monolayers exhibit varying degrees of magnetic frustration together with a large Dzyaloshinskii-Moriya interaction due to their inherent inversion symmetry breaking. The atomistic simulations reveal a delicate interplay between these two competing magnetic interactions in giving rise to skyrmion formation.
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