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.File | Dimensione | Formato | |
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