有效维数在锰磷族化合物中的重要性
Importance of effective dimensionality in manganese pnictides
摘要：
本文采用全电荷自洽密度泛函理论和动力学平均场论方法研究了两种锰磷属化合物BaMn $_2$ As $_2$和LaMnAsO.这些系统有一个名义上半满的d壳层，因此，电子相关性很强，使这些化合物处于金属-绝缘体过渡的边缘。虽然它们的晶体结构是由类似的积木，我们的分析表明，这两种材料表现出非常不同的有效维数，LaMnAsO是一个准二维材料相比，更多的三维BaMn $_2$作为$_2$。我们证明，实验观察到的Néel温度的差异，带隙，和所考虑的锰化合物的光学性质可以追溯到正是这个有效的维度。我们的计算结果与实测光谱非常吻合。
英文摘要：
In this paper we investigate the two manganese pnictides BaMn$_2$As$_2$ and LaMnAsO, using fully charge self-consistent density functional plus dynamical mean-field theory calculations. These systems have a nominally half-filled d shell, and as a consequence, electronic correlations are strong, placing these compounds at the verge of a metal-insulator transition. Although their crystal structure is composed of similar building blocks, our analysis shows that the two materials exhibit a very different effective dimensionality, LaMnAsO being a quasi-two-dimensional material in contrast to the much more three-dimensional BaMn$_2$As$_2$. We demonstrate that the experimentally observed differences in the Néel temperature, the band gap, and the optical properties of the manganese compounds under consideration can be traced back to exactly this effective dimensionality. Our calculations show excellent agreement with measured optical spectra.
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