Abstract
We theoretically study the structural, electronic and optical properties of KMgF 3by using the pseudopotential plane-wave method within the density-functional theory. The calculations show that KMgF 3 is found to be indirect insulator in the pressure range 0–100 GPa. The positive pressure derivative of the indirect band gap energy for KMgF 3 is attributed to the absence of d occupations in the valence bands. There exists ionic interaction between the Mg–F and K–F bond with the analysis of the charge-density distribution. Our calculated equation of state (EOS) is well consistent with the recent experimental results. The refractive index increases with the hydrostatic pressure, which shows agreement with the available experimental results.
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