The high-pressure alpha/beta phase transition in lead sulphide (PbS) - X-ray powder diffraction and quantum mechanical calculations

Knorr, Karsten, Ehm, Lars, Hytha, Marek, Winkler, B. and Depmeier, W. (2003) The high-pressure alpha/beta phase transition in lead sulphide (PbS) - X-ray powder diffraction and quantum mechanical calculations European Physical Journal B, 31 (3). pp. 297-303. DOI 10.1140/epjb/e2003-00034-6.

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Abstract

The high-pressure behaviour of PbS was investigated by angular dispersive X-ray powder diffraction up to pressures of 6.8 GPa. Experiments were accompanied by first principles calculations at the density functional theory level. By combining both methods reliable data for the elastic properties of rock-salt type alpha- and high-pressure beta-PbS could be obtained. beta-PbS could be determined to crystallise in the CrB-type (B33), with space group Cmcm. The reversible ferro-elastic alpha/beta transition is of first order. It is accompanied by a large volume discontinuity of about 5% and a coexistence region of the two phases. A gliding mechanism of {001} bilayers along one of the cubic [110] directions governs the phase transition which can be described in terms of group/subgroup relationships via a common subgroup, despite its reconstructive character. The quadrupling of the primitive unit cell indicates a wave vector (0, 0, pi/a) on the Delta-line of the Brillouin zone.

Document Type: Article
Keywords: total-energy calculations single-crystal pseudopotentials exchange nacl
Research affiliation: Kiel University
DOI etc.: 10.1140/epjb/e2003-00034-6
ISSN: 1434-6028
Date Deposited: 24 Jan 2012 06:11
Last Modified: 08 Oct 2012 10:35
URI: http://eprints.uni-kiel.de/id/eprint/16205

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