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

Article ID	Journal	Published Year	Pages	File Type
1562120	Computational Materials Science	2011	5 Pages	PDF

Abstract

âº 1111 Th-based pnictide oxides ThMPnO behave as semimetals. âº ThMPnO are “intermediate” between superconducting and semiconducting 1111 phases. âº The Th 5f states in these materials are itinerant and partially occupied. âº The bonding in ThMPnO is a high-anisotropic mixture of ionic and covalent contributions.

Related Topics

Physical Sciences and Engineering Engineering Computational Mechanics

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

Authors

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