Electronic band structure and inter-atomic bonding in layered 1111-like Th-based pnictide oxides ThCuPO, ThCuAsO, ThAgPO, and ThAgAsO from first principles calculations

V. V. Bannikov, I. R. Shein, A. L. Ivanovskii

First-principles FLAPW-GGA band structure calculations were employed to examine the structural, electronic properties and the chemical bonding picture for four ZrCuSiAs-like Th-bas…