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Elastic constants and high-pressure structural transitions in lanthanum monochalcogenides from experiment and theory
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2007 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 75, no 18Article in journal (Refereed) Published
Abstract [en]

The high-pressure structural behavior of lanthanum monochalcogenides is investigated by theory and experiment. Theory comprises density-functional calculations of LaS, LaSe, and LaTe with the general gradient approximation for exchange and correlation effects, as implemented within the full-potential linear muffin-tin orbital method. The experimental studies consist of high-pressure angle dispersive x-ray-diffraction investigations of LaS and LaSe up to a maximum pressure of 41 GPa. A structural phase transition from the NaCl-type to CsCl-type crystal structure is found to occur in all cases. The experimental transition pressures are 27-28 and 19 GPa for LaS and LaSe, respectively, while the calculated transition pressures are 29, 21, and 10 GPa for LaS, LaSe, and LaTe, respectively. The calculated ground-state properties such as equilibrium lattice constant, bulk modulus and its pressure derivative, and Debye temperatures are in good agreement with experimental results. Elastic constants are predicted from the calculations.

Place, publisher, year, edition, pages
2007. Vol. 75, no 18
Keyword [en]
nacl-type structure, rare-earth monochalcogenides, induced phase-transitions, x-ray-diffraction, electronic-structure, lax x, magnetic-structure, te, chalcogenides, cerium
URN: urn:nbn:se:kth:diva-16667DOI: 10.1103/PhysRevB.75.184108ISI: 000246890600016ScopusID: 2-s2.0-34347361705OAI: diva2:334710
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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