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High-pressure structural, elastic, and electronic properties of the scintillator host material KMgF3
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2007 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 76, no 1Article in journal (Refereed) Published
Abstract [en]

The high-pressure structural behavior of the fluoroperovskite KMgF3 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 GPa using synchrotron radiation. We find that the cubic Pm (3) over barm 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 KMgF3 is brittle in nature. Under ambient conditions, KMgF3 is found to be an indirect gap insulator, with the gap increasing under pressure.

Place, publisher, year, edition, pages
2007. Vol. 76, no 1
Keyword [en]
phase-transitions, crystal-chemistry, magnesium fluoride, thermal vibrations, perovskite kmgf3, doped kmgf3, ab-initio, diffraction, namgf3, neighborite
URN: urn:nbn:se:kth:diva-16838DOI: 10.1103/PhysRevB.76.014107ISI: 000248487900030ScopusID: 2-s2.0-34447311688OAI: diva2:334881
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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Delin, AnnaJohansson, Börje
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Applied Material Physics
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