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Towards a deeper understanding of physical and chemical properties of Ag2Hg&I4 and Cu2Hg&I4 defective crystals, from first principles calculations

Citace: DAHMANI, M., OUAHRANI, T., MEBROUKI, M., AL-JAARY, A. Towards a deeper understanding of physical and chemical properties of Ag2Hg&I4 and Cu2Hg&I4 defective crystals, from first principles calculations. Materials Science in Semiconductor Processing, 2014, roč. 27, č. listopad 2014, s. 433-445. ISSN: 1369-8001
Druh: ČLÁNEK
Jazyk publikace: eng
Anglický název: Towards a deeper understanding of physical and chemical properties of Ag2Hg&I4 and Cu2Hg&I4 defective crystals, from first principles calculations
Rok vydání: 2014
Autoři: M. Dahmani , Tarik Ouahrani , M. Mebrouki , Prof. Ing. Ali H. Reshak Al-Jaary Ph.D.
Abstrakt CZ: Je studován účinek Tlaku na Ag2Hg a I4 a Cu2Hg a I4 sloučenin z hlediska hustoty funkční theorie. Změny tlaku vyvolané chemickou kogenerací a přirozené vazby byly počítány metodou order?disorder phase transitionin the cationsublattice. Metoda Advantages of the analysis of the topology of the electron localization function (ELF) nám charakterizuje chemické vazby jak je znázorněno na obrázku.
Abstrakt EN: Pressure effect on the Ag2Hg&I4 and Cu2Hg&I4 defective compounds is studied from the point of view of the density functional theory.The pressure-induced changes chemical coordination and bonding nature were attributed to an order?disorder phase transitionin the cationsublattice. Advantages of the analysis of the topology of the electron localization function (ELF) in the characterization of the chemical bonding changeare illustrated.
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