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Elastic constants and high-pressure structural transitions in lanthanum monochalcogenides from experiment and theory
G. Vaitheeswaran, , S. Heathman, M. Idiri, T. Le Bihan, A. Svane, A. Delin, B. Johansson
Published in
2007
Volume: 75
   
Issue: 18
Abstract
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. © 2007 The American Physical Society.
About the journal
JournalPhysical Review B - Condensed Matter and Materials Physics
ISSN10980121