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DFT study of Rb-TFA structure after high-pressure action

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Abstract

The pressure-induced A-B phase transition of synthetic Rb-tetra-ferri-annite (Rb-TFA) mica was studied theoretically by means of Density Functional Theory (DFT) method. The calculations show that Rb-TFA keeps a Franzini A-type structure up to at least 5.39 GPa of pressure, whereas at higher pressure, it transforms to a Franzini B-type structure. The negative value of the tetrahedral rotation angle α = −4.68° has appeared at 5.56 GPa of calculated pressure. This result is in a relatively good agreement with experimentally estimated phase transition area in the range of 3.36−3.84 GPa. The energy difference between the A and B structures is very small (ΔE = 8 kJ/mol). The detailed analysis of the optimized structural data shows minimal changes in the structure of Rb-TFA after the pressure-induced phase transition.

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Acknowledgments

This work has been supported by the Slovak Grant Agency (grant VEGA 2/0150/09).

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Authors and Affiliations

  1. Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, SK-845 36, Bratislava, Slovak Republic

    Eva Scholtzová

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  1. Eva Scholtzová
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Correspondence to Eva Scholtzová.

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Scholtzová, E. DFT study of Rb-TFA structure after high-pressure action. Phys Chem Minerals 38, 819–824 (2011). https://doi.org/10.1007/s00269-011-0454-z

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  • DOI: https://doi.org/10.1007/s00269-011-0454-z

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