Structural and electronic properties, Fermi surface topology, and chemical bonding features in layered 1111-oxyarsenides LaRhAsO and LaIrAsO are studied and compared using ab initio simulations. The nonmagnetic metal LaIrAsO is found to be weakly sensitive to both electronic and hole doping. However, the Rh-containing phase is predicted to exhibit weak band magnetism and can turn into a nonmagnetic state by hole doping. Therefore, the LaRhAsO oxyarsenide can be considered as a possible “electronic” analogue of the LaFeAsO compound, the basic phase of layered FeAs superconductors.

中文翻译：

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层状 1111-氧砷化物 LaRhAsO 和 LaIrAsO 中的结构和电子特性以及化学键合：AB 初始模拟

使用 ab initio 模拟研究和比较了层状 1111-氧砷化物 LaRhAsO 和 LaIrAsO 的结构和电子特性、费米表面拓扑和化学键合特征。发现非磁性金属 LaIrAsO 对电子和空穴掺杂均较弱敏感。然而，预计含 Rh 相表现出弱带磁性，并且可以通过空穴掺杂转变为非磁性状态。因此，可以将 LaRhAsO 氧砷化物视为层状 FeAs 超导体的基本相 LaFeAsO 化合物的可能“电子”类似物。