近日，美国科罗拉多矿业学院Vladan Stevanovic团队研究了非晶固体中的有效能带和类能带电子输运。相关论文发表在2025年11月17日出版的《自然—物理学》杂志上。

由原子无序引导的电子局域化是一种众所周知的现象。然而，在这种情况下，即使晶体结构完全不存在，电子仍然保持离域和带状特征，就像在某些无定形固体中发现的那样，这一点人们尚未清楚。

为了探究这一现象，研究组开发了一种完整的非晶材料电子结构和电荷输运的第一性原理描述，该描述将非晶状态表示为局部环境的复合（系综）和最先进的多体电子结构方法相结合。以无定形In2O3为例，研究组证明了他们的方法在再现导电电子的带状性质以及它们的无序受限迁移率方面的准确性。该方法揭示了导致电子离域和频带色散存在的物理根源，尽管缺乏长程有序。

附：英文原文

Title: Effective bands and band-like electron transport in amorphous solids

Author: Jankousky, Matthew, Pashov, Dimitar, Mazo, Joo H., Larsen, Ross E., Dobrosavljevi, Vladimir, van Schilfgaarde, Mark, Stevanovi, Vladan

Issue&Volume: 2025-11-17

Abstract: The localization of electrons caused by atomic disorder is a well-known phenomenon. However, under which circumstances electrons remain delocalized and retain band-like characteristics even when the crystal structure is completely absent, as found in certain amorphous solids, is less well understood. Here, to probe this phenomenon, we develop a fully first-principles description of the electronic structure and charge transport in amorphous materials, which combines a representation of the amorphous state as a composite (ensemble) of local environments and the state-of-the-art many-body electronic structure methods. Using amorphous In2O3 as an example, we demonstrate the accuracy of our approach in reproducing the band-like nature of the conduction electrons as well as their disorder-limited mobility. Our approach reveals the physical origins responsible for the electron delocalization and survival of the band dispersions despite the absence of long-range order.

DOI: 10.1038/s41567-025-03099-x

Source: https://www.nature.com/articles/s41567-025-03099-x