Abstract
In the last few years it has been established that the pressure induced phase transitions from bcc to tetragonal in Cesium halides are of second order, and show an almost constant volume ratio. In this work we present a first principles approach based on density functional theory to calculate the interaction potential and the p-V curve at zero temperature. The results thus obtained are in good agreement with the experimental values, and show a well defined second order transition.
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References
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© 1991 Springer-Verlag New York, Inc.
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Cedillo, A., Vela, A., Gázquez, J. (1991). Structural Phase Transitions in Cesium Halides. In: Labanowski, J.K., Andzelm, J.W. (eds) Density Functional Methods in Chemistry. Springer, New York, NY. https://doi.org/10.1007/978-1-4612-3136-3_19
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DOI: https://doi.org/10.1007/978-1-4612-3136-3_19
Publisher Name: Springer, New York, NY
Print ISBN: 978-1-4612-7809-2
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