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Calculation of thermodynamic potentials with the inclusion of fractional occupation numbers and investigation of FCC-BCC structural phase transitions in alkaline-earth metals

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Abstract

The smearing near the Fermi level has been taken into account in the calculations of the thermodynamic characteristics of metals in order to improve the convergence of the performed calculations and to increase the quality of the obtained results. The choice of the smearing parameter usually has not been explained, although the results of the calculations differ significantly for different values of this parameter. Possible schemes for calculating the thermodynamic potentials with the inclusion of the smearing parameter and additional parameters of the volume and energy shifts have been considered. The influence of these parameters on the calculations of the thermodynamic properties of alkaline-earth metals under pressure and on the description of the structural phase transition has been analyzed.

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Authors and Affiliations

  1. Nikolaev National University named after V. A. Sukhomlinsky, ul. Nikol’skaya 24, Nikolaev, 54030, Ukraine

    V. V. Pozhivatenko

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  1. V. V. Pozhivatenko
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Correspondence to V. V. Pozhivatenko.

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Original Russian Text © V.V. Pozhivatenko, 2013, published in Fizika Tverdogo Tela, 2013, Vol. 55, No. 10, pp. 1879–1886.

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Pozhivatenko, V.V. Calculation of thermodynamic potentials with the inclusion of fractional occupation numbers and investigation of FCC-BCC structural phase transitions in alkaline-earth metals. Phys. Solid State 55, 1991–2000 (2013). https://doi.org/10.1134/S1063783413100260

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