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VOLUME 78, NUMBER 26 P H Y S I C A L R E V I E W L E T T E R S 30 JUNE 1997 Phonon Softening and Elastic Instabilities in the Cubic-to-Orthorhombic
 

Summary: VOLUME 78, NUMBER 26 P H Y S I C A L R E V I E W L E T T E R S 30 JUNE 1997
Phonon Softening and Elastic Instabilities in the Cubic-to-Orthorhombic
Structural Transition of CsH
A. M. Saitta,1,
* D. Alfè,1,
* S. de Gironcoli,1,
* and S. Baroni,1,2,
*
1
INFM­Istituto Nazionale per la Fisica della Materia and SISSA­Scuola Internazionale Superiore di Studi Avanzati,
Via Beirut 2-4, I-34014 Trieste, Italy
2
CECAM­Centre Européen de Calcul Atomique et Moléculaire, ENSL, 46 Allée d'Italie, 69364 Lyon Cedex 07, France
(Received 21 October 1996)
The cubic-to-orthorhombic structural transition occurring in CsH at a pressure of about 17 GPa is
studied by ab initio calculations. The relative stability of the competing structures and the transition
pressure are correctly predicted. We show that this pressure-induced first-order transition is intimately
related to a displacive second-order transition which would occur upon application of a shear strain to
the (110) planes. The resulting instability is rationalized in terms of the pressure-induced modifications
of the electronic structure. [S0031-9007(97)03462-5]

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collections: Physics; Geosciences