Article ID Journal Published Year Pages File Type
1562203 Computational Materials Science 2011 6 Pages PDF
Abstract
► The first ab initio calculations of physical properties of Rb2CrF6 are reported. ► Dependence of the Cr4+ 3d states' positions on pressure was analyzed. ► Dependence of crystal field strength on pressure and Cr-F distance was calculated.
Related Topics
Physical Sciences and Engineering Engineering Computational Mechanics
Preview
First-principles calculations of structural, electronic, optical, elastic properties and microscopic crystal field effects in Rb2CrF6
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