High-pressure structural, elastic, and electronic properties of the scintillator host materialKMgF3
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Abstract
The high-pressure structural behavior of the fluoroperovskite $\mathrm{K}\mathrm{Mg}{\mathrm{F}}_{3}$ is investigated by theory and experiment. Density functional calculations were performed within the local density approximation and the generalized gradient approximation for exchange and correlation effects, as implemented within the full-potential linear muffin-tin orbital method. In situ high-pressure powder x-ray diffraction experiments were performed up to a maximum pressure of $40\phantom{\rule{0.3em}{0ex}}\mathrm{GPa}$ using synchrotron radiation. We find that the cubic $Pm\overline{3}m$ crystal symmetry persists throughout the pressure range studied. The calculated ground state properties---the equilibrium lattice constant, bulk modulus, and elastic constants---are in good agreement with experimental results. By analyzing the ratio between the bulk and shear moduli, we conclude that $\mathrm{K}\mathrm{Mg}{\mathrm{F}}_{3}$ is brittle in nature. Under ambient conditions, $\mathrm{K}\mathrm{Mg}{\mathrm{F}}_{3}$ is found to be an indirect gap insulator, with the gap increasing under pressure.
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