Using ab initio density functional theory with static mean-field correlations, we calculate the Heisenberg and Dzyaloshinskii-Moriya interactions (DMI) for an atomistic spin Hamiltonian for the lacunar spinel, GaV₄S₈. The parameters describing these interactions are used in atomistic spin dynamics and micromagnetic simulations. The magnetic properties of the lacunar spinel GaV₄S₈, a material well-known from experiment to host magnetic skyrmions of Néel character, are simulated with these ab initio calculated parameters. The Dzyaloshinskii-Moriya contribution to the micromagnetic energy is a sum of two Lifshitz invariants, supporting the formation of Néel skyrmions and its symmetry agrees with what is usually expected for C_3ν-symmetric systems. There are several conclusions one may draw from this work. One concerns the quantum nature of the magnetism, where we show that the precise magnetic state of the V₄ cluster is crucial for understanding quantitatively the magnetic phase diagram. In particular, we demonstrate that a distributed-moment state of each V₄ cluster explains well a variety of properties of GaV₄S₈, such as the band gap, observed Curie temperature and especially the stability of Néel skyrmions in the experimentally relevant temperature and magnetic-field range. In addition, we find that electronic correlations change visibly the calculated value of the DMI.

使用从头算密度泛函理论和静态平均场相关性，我们计算了空穴尖晶石 GaV ₄ S ₈的原子自旋哈密顿量的海森堡和 Dzyaloshinskii-Moriya 相互作用 (DMI) 。描述这些相互作用的参数用于原子自旋动力学和微磁模拟。_{空心尖晶石 GaV 4} S ₈的磁特性是用这些从头开始计算的参数进行模拟的，GaV 4 S 8 是一种在实验中众所周知的具有尼尔特征的磁性斯格明子的材料。Dzyaloshinskii-Moriya 对微磁能的贡献是两个 Lifshitz 不变量的总和，支持尼尔斯格明子的形成，其对称性与C _{3 ν}对称系统通常预期的一致。从这项工作中可以得出几个结论。其中之一涉及磁性的量子性质，我们证明了 V ₄簇的精确磁性状态对于定量理解磁性相图至关重要。_{特别是，我们证明每个 V 4}簇的分布矩状态很好地解释了 GaV ₄ S ₈的各种特性，例如带隙、观测到的居里温度，尤其是尼尔斯格明子在实验相关温度和条件下的稳定性。磁场范围。此外，我们发现电子相关性明显改变了 DMI 的计算值。