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.

Phonon softening and elastic instabilities in the cubic-to-orthorhombic structural transition of CsH / Saitta, A. M.; Alfè, D.; De Gironcoli, S.; Baroni, S.. - In: PHYSICAL REVIEW LETTERS. - ISSN 0031-9007. - 78:26(1997), pp. 4958-4961. [10.1103/PhysRevLett.78.4958]

Phonon softening and elastic instabilities in the cubic-to-orthorhombic structural transition of CsH

Alfè, D.;De Gironcoli, S.;Baroni, S.
1997-01-01

Abstract

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.
1997
78
26
4958
4961
https://arxiv.org/abs/cond-mat/9610149
Saitta, A. M.; Alfè, D.; De Gironcoli, S.; Baroni, S.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/12898
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