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

Computational Materials Science

Volumn 50, Issue 9, 2011, Pages 2736-2740

  Bannikov, V V ^a   Shein, I R ^a   Ivanovskii, A L ^a  

^a INSTITUTE OF SOLID STATE CHEMISTRY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

BAND STRUCTURE CALCULATION; CHEMICAL BONDINGS; ELECTRONIC BAND STRUCTURE; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATION; INTER-ATOMIC BONDING; IONIC BONDS; ISOSTRUCTURAL; PNICTIDES; SEMI-METALS;

BAND STRUCTURE; CHARGE TRANSFER; ELECTRONIC PROPERTIES; ION EXCHANGE;

COVALENT BONDS;

EID: 79957511833     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2011.04.031     Document Type: Article

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