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The high-pressure structural behaviour of the fluoroperovskite KMgF_3 isinvestigated by theory and experiment. Density functional calculations wereperformed within the local density approximation and the generalized gradientapproximation for exchange and correlation effects, as implemented within thefull-potential linear muffin-tin orbital method. In situ high-pressure powderx-ray diffraction experiments were performed up to a maximum pressure of 40 GPausing synchrotron radiation. We find that the cubic Pm\bar{3}m crystal symmetrypersists throughout the pressure range studied. The calculated ground stateproperties -- the equilibrium lattice constant, bulk modulus and elasticconstants -- are in good agreement with experimental results. By analyzing theratio between the bulk and shear modulii, we conclude that KMgF_3 is brittle innature. Under ambient conditions, KMgF_3 is found to be an indirect gapinsulator with the gap increasing under pressure.Comment: 4 figure

physical review. b, condensed matter and materials physics

High-pressure structural, elastic, and electronic properties of the scintillator host material<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">K</mml:mi><mml:mi mathvariant="normal">Mg</mml:mi><mml:msub><mml:mi mathvariant="normal">F</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>

High-pressure structural, elastic, and electronic properties of the scintillator host materialKMgF3