The displacement effect of a fluorine atom in CaF2 on the band structure
Source abstract
Abstract
Abstract We obtained the results for each configuration [100], [110] and [111] and each configuration contains two atoms of calcium and four fluorine atoms with lattice type B. This study was made by a code that is based on the DFT called wien2k. The results obtained are in good agreement with the experiment. For CaF2, an important variation of the fluoride ions concentration in CaF2 after displacement has been observed on the map of e-Density. The interpretation of the results is based on the existence of an important number of defects which are created by changing the atomic positions inside of sub lattice.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Inorganic Fluorides and Related Compounds · Plasma Diagnostics and Applications · Spacecraft and Cryogenic Technologies
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (26)
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