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- W1990280059 abstract "► 1111 Th-based pnictide oxides Th MPn O behave as semimetals. ► Th MPn O are “intermediate” between superconducting and semiconducting 1111 phases. ► The Th 5 f states in these materials are itinerant and partially occupied. ► The bonding in Th MPn O is a high-anisotropic mixture of ionic and covalent contributions. 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-based quaternary pnictide oxides ThCuPO, ThCuAsO, ThAgPO, and ThAgAsO. These compounds were found to be semimetals and may be viewed as “intermediate” systems between two main isostructural groups of superconducting and semiconducting 1111 phases. The Th 5 f states participate actively in the formation of valence bands and the Th 5 f states for Th MPn O phases are itinerant and partially occupied. We found also that the bonding picture in Th MPn O phases can be classified as a high-anisotropic mixture of ionic and covalent contributions: inside [Th 2 O 2 ] and [ M 2 Pn 2 ] blocks, mixed covalent–ionic bonds take place, whereas between the adjacent [Th 2 O 2 ]/[ M 2 Pn 2 ] blocks, ionic bonds emerge owing to [Th 2 O 2 ] → [ M 2 Pn 2 ] charge transfer." @default.
- W1990280059 created "2016-06-24" @default.
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- W1990280059 date "2011-07-01" @default.
- W1990280059 modified "2023-10-08" @default.
- W1990280059 title "Electronic band structure and inter-atomic bonding in layered 1111-like Th-based pnictide oxides ThCuPO, ThCuAsO, ThAgPO, and ThAgAsO from first principles calculations" @default.
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- W1990280059 doi "https://doi.org/10.1016/j.commatsci.2011.04.031" @default.
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