论文标题
复杂的结构由于键合和与电子结构相互作用而在超导bani2as2中
Complex structure due to As bonding and interplay with electronic structure in superconducting BaNi2As2
论文作者
论文摘要
BANI2AS2是一种与基于FE的超导体相关的超导体，具有复杂且知之甚少的结构相变。我们根据第一原则计算表明，实际上有两个不同的竞争结构。这些结构与电子，传输和键合的观点截然不同，但能量近距离。这些是由于复杂的粘结模式而引起的，并驱动了Ni层的扭曲。这是光发射实验支持的。这导致电子和结构行为的相互作用，包括诱导的电子传输各向异性。这些扭曲之间的竞争与在BANI2AS2样品中观察到的复杂行为有关。
BaNi2As2 is a superconductor chemically related to the Fe-based superconductors, with a complex and poorly understood structural phase transition. We show based on first principles calculations that in fact there are two distinct competing structures. These structures are very different from electronic, transport and bonding points of view but are close in energy. These arise due to complex As bonding patterns and drive distortions of the Ni layers. This is supported by photoemission experiments. This leads to an interplay of electronic and structural behavior including induced anisotropic of the electronic transport. The competition between these distortions is associated with the complex behavior observed in BaNi2As2 samples.
