Pressure-induced phase transition in tysonite LaF3 |
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| Authors: | P. Modak A.K. Verma G.P. Das |
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| Affiliation: | a High Pressure Physics Division, Bhabha Atomic Research Centre, Mumbai 400085, India
b Department of Materials Science, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032, India |
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| Abstract: | We have studied the high-pressure phase stability of LaF3 using full-potential linear augmented plane wave method. We have shown that experimentally observed orthorhombic phase is less stable compared to the theoretically predicted tetragonal structure above 25 GPa pressure. The structural transition is mainly due to the steric repulsion of ions and electrons to higher pressures. |
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| Keywords: | 71.15.Mb 71.20.Eh 64.70.Dv 62.50.+p |
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