MnBi$_{2}$Te$_{4}$顺磁相的精准多形态描述
Accurate polymorphous description of the paramagnetic phases in MnBi$_{2}$Te$_{4}$
AI总结：
本研究针对关联固体顺磁相能否用单粒子能带理论准确描述的问题，采用静态密度泛函理论的单形态与多形态方法，以MnBi₂Te₄为例证明多形态描述更可靠，为拓扑磁体磁相变电子结构演化提供理论支撑。
摘要：
温度驱动的相变是材料科学中一个长期存在的前沿问题，其中最常见的现象是从低温磁有序相到高温顺磁相的转变。一个至关重要的问题是，这类“关联固体”的顺磁相是否可以用单粒子能带理论很好地描述，从而为实验观测提供支撑。在本研究中，我们通过静态密度泛函理论，采用两种不同的方法——即单形态描述和多形态描述——研究了顺磁相的电子性质。在传统的单形态描述中，局域自旋矩被简单地强制设为零。相比之下，基于包含足够大超胞且局域磁矩无序分布的多形态描述，能够纳入不同局域环境的影响，提供更可靠的顺磁电子结构以模拟真实材料。通过对总能量、对称性和能带结构的比较，我们以MnBi$_{2}$Te$_{4}$为例，证明了恰当处理顺磁相的必要性。本工作为新兴拓扑磁体中磁有序-无序相变过程中的电子结构演化提供了理论视角。
英文摘要：
Temperature-driven phase transition is a long-standing frontier in material science, among which the most common phenomenon is the transition from a low-temperature magnetic-ordered phase to a high-temperature paramagnetic phase. A paramount question is if such a paramagnetic phase of the 'correlated solids' can be well described by single-particle band theory to facilitate the experimental observations. In this work, we investigate the electronic properties of the paramagnetic phase by the static density functional theory via two different approaches, namely monomorphous description and polymorphous description. In the conventional monomorphous description, the local spin moments are naively forced to be zero. By contrast, the polymorphous description based on a large enough supercell with disordered distributed local moments is able to count in the effects of distinct local environments, providing a more reliable paramagnetic electronic structure to simulate realistic materials. From a comparison of total energies, symmetries, and band structures, we demonstrate the necessity for a proper treatment of paramagnetic phases, taking MnBi$_{2}$Te$_{4}$ as an example. Our work provides a theoretical perspective on the evolution of electronic structures through magnetic order-disorder phase transitions in emergent topological magnets.
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