Density-Functional Calculation and Inelastic Neutron Scattering of Structural and Dynamical Properties in Fluoride Crystals

Karin Schmalzl (), Dieter Strauch (), H. Schober, Bruno Dorner and A. Ivanov
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Karin Schmalzl: Universität Regensburg, Institut für Theoretische Physik
Dieter Strauch: Universität Regensburg, Institut für Theoretische Physik
H. Schober: Institut Laue-Langevin
Bruno Dorner: Institut Laue-Langevin
A. Ivanov: Institut Laue-Langevin

A chapter in High Performance Computing in Science and Engineering, Munich 2002, 2003, pp 249-258 from Springer

Abstract: Abstract We investigate electronic, structural, and dynamical properties of the superionic conductors LaF3 and CaF2 bulk fluoride systems using density-functional theory and pseudopotential methods with plane waves. The temperature dependence of the phonon frequencies (dispersion) and widths is investigated by inelastic neutron scattering.

Keywords: Phonon Frequency; Inelastic Neutron; Inelastic Neutron Scattering; Augmented Plane Wave; Pseudopotential Method (search for similar items in EconPapers)
Date: 2003
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-642-55526-8_21

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DOI: 10.1007/978-3-642-55526-8_21

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