The electronic structure and magnetism of Mn₂SnS₄ are analysed with full-potential first-principles calculations. In order to understand the possible influence of magnetic structure, we have performed calculations of total energies for both ferromagnetic (FM) and antiferromagnetic (AFM) orderings. Antiferromagnetic ordering is of three types. Our computed results reveal that Mn₂SnS₄ exhibits an AFM-I type antiferromagnetic ordering. The exchange interaction parameters, which reflects the electrostatic Coulomb repulsion of electrons on neighboring atoms and the Pauli principle, were estimated to be J₁ = − 14.1 meV, J₂= − 5.3 meV and J₃ = − 8.2 meV according to the Heisenberg model. It was shown that all values are negative and J₁ has the highest absolute value, demonstrating strong antiferromagnetic pairing dominating between the nearest magnetic Mn ions and weak antiferromagnetic coupling within the next-nearest Mn ions. The position of the sulfur atoms have no impact on the values of the aforementioned energies, which validates that the magnetism in Mn₂SnS₄ is dominated mainly by direct exchange. The associated energy differences involving spin orderings can be used to evaluate the critical temperature of the compounds Mn₂SnS₄. Our calculations show that taking into account the spin–orbit coupling has no significant effect on the accuracy of the band gap of Mn₂SnS₄. The calculated results of equilibrium volume, antiferromagnetic ordering type, local magnetic moment, and band gap are in good agreement with reported experimental results. The relative differences between spin configurations can be used to derive observables such as Curie-Weiss temperature (θ). The Curie-Weiss temperature is calculated using the mean-field approximation. Reasonable agreement with the experiment is found for all properties including the equilibrium volume, local magnetic moment, antiferromagnetic ordering type, band gap, and the Curie-Weiss temperature.

利用全电位第一性原理计算分析了Mn ₂ SnS ₄的电子结构和磁性。为了了解磁结构的可能影响，我们对铁磁 (FM) 和反铁磁 (AFM) 排序的总能量进行了计算。反铁磁排序分为三种类型。我们的计算结果表明，Mn ₂ SnS ₄表现出AFM-I 型反铁磁排序。反映相邻原子上电子的静电库仑排斥和泡利原理的交换相互作用参数估计为J ₁ = − 14.1 meV、J ₂ = − 5.3 meV 和J根据海森堡模型，₃ = − 8.2 meV。结果表明，所有值都是负的，J ₁具有最高的绝对值，表明在最近的磁性 Mn 离子之间强反铁磁配对占主导地位，而在次最近的 Mn 离子内弱反铁磁耦合。硫原子的位置对上述能量的值没有影响，这证实了Mn ₂ SnS ₄中的磁性主要由直接交换支配。涉及自旋排序的相关能量差异可用于评估化合物 Mn ₂ SnS ₄的临界温度. 我们的计算表明，考虑到自旋轨道耦合对 Mn ₂ SnS ₄的带隙精度没有显着影响。平衡体积、反铁磁有序类型、局部磁矩和带隙的计算结果与报道的实验结果非常吻合。自旋配置之间的相对差异可用于推导出可观测值，例如居里-魏斯温度 ( θ )。Curie-Weiss 温度是使用平均场近似计算的。对于包括平衡体积、局部磁矩、反铁磁有序类型、带隙和居里-魏斯温度在内的所有性质，均发现与实验的合理一致性。