Abstract
Two-dimensional magnetic material which has been rapidly developed in recent years, has potential applications in developing spintronic devices. In order to understand the magnetic properties of two-dimensional magnetic materials, it is necessary to comprehend the magnetic interaction which is estimated by the exchange parameters between the magnetic atoms. The calculation of the magnetic exchange parameters is based on the first-principle. The commonly used method of determining the values of exchange parameters is energy-mapping. However, this method has some disadvantages. In this paper, the spin-spiral dispersion relationship is derived under the Heisenberg interaction and the Dzyaloshinskii-Moriya (DM) interaction through the generalized Bloch condition of three common two-dimensional magnetic structures: a tetragonal structure, a hexagonal structure in which the cell contains one magnetic atom, a hexagonal structure in which the cell contains two magnetic atoms. The magnetic exchange parameters of some materials are calculated through the first principle. These materials are MnB, VSe <sub>2</sub> MnSTe and Cr <sub>2</sub>I <sub>3</sub>Cl <sub>3</sub>. Among them, the MnSTe and Cr <sub>2</sub>I <sub>3</sub>Cl <sub>3</sub> are two-dimensional Janus materials, which means that they have space-reversal symmetry broken, that is why there is DM interaction in the system.
Highlights
Calculated parameters of Heisenberg exchange J of VSe2, J is considered to the eighth neighbor. (The unit of J is meV)
Calculated parameters of Heisenberg exchange J of MnB, J is considered to the eighth neighbor. (The unit of J is meV)
Calculated parameters of Heisenberg exchange J of MnSTe, J is considered to the eighth neighbor. (The unit of J is meV)
Summary
为了将本文推导的自旋螺旋色散关系应用于实际, 我们通过第一性原理计算了一些材 料的海森伯和 DM 作用的交换参数 , 这些材料分别是 MnB, VSe2, MnSTe, Cr2I3Cl3. 其 中 , MnSTe 和 Cr2I3Cl3 都属于二维 Janus 材料, 磁性原子层的上下层对称性破缺, 整个体系存在 DM 相互作用. Sjx = Six cos (k · Rn) − Siy sin (k · Rn) , (3) Sjy = Six sin (k · Rn) + Siy cos (k · Rn) . 本文计算了 4 种磁性晶格结 构不同的材料: 六角对称结构 VSe2, 四方对称结 构 MnB, 六角非对称结构 MnSTe, 原胞中含有两 个原子的六角非对称结构 Cr2I3Cl3. 图 2 VSe2 原子结构示意图 (a) 俯视图; (b) 侧视图 Fig. 2. 2 Sjx (R) = 2 [(S0x1 (r) − S0y1 (r)) cos (k · R) − (S0x1 (r) + S0y1 (r)) sin (k · R)], (6)
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