Lattice dynamics of K2NaAlF6, K3AlF6, and Na3AlF6 crystals with the elpasolite structure

Описание

Тип публикации: статья из журнала

Год издания: 1998

Идентификатор DOI: 10.1134/1.558743

Аннотация: This paper presents the results of a nonempirical calculation of the static and dynamic properties of K2NaAlF6, K3AlF6, and Na3AlF6 crystals with the elpasolite structure. The calculation is based on a microscopic model of an ionic crystal that allows for the deformability and polarizability of the ions. The deformability parameterПоказать полностьюs of the ions are determined by minimizing the total energy of the crystal. The total energy is regarded as a functional of the electron density, using the local Thomas-Fermi approximation and taking into account exchange (correlation) effects. The results of the calculations of the equilibrium lattice parameters and of the permittivities are in good agreement with the experimental data. Unstable vibrational modes are found in the spectrum of the lattice vibrations, with these modes occupying the phase space in the entire Brillouin zone. (C) 1998 American Institute of Physics. [S1063-7761(98)01311-0].

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Издание

Журнал: Journal of Experimental and Theoretical Physics

Выпуск журнала: Vol. 87, Is. 5

Номера страниц: 944-951

ISSN журнала: 10637761

Место издания: Woodbury

Издатель: Amer Inst Physics

Авторы

  • Zinenko V.I. (L. V. Kirenskii Physics Institute,Siberian Section,Russian Academy of Sciences)
  • Zamkova N.G. (L. V. Kirenskii Physics Institute,Siberian Section,Russian Academy of Sciences)
  • Sofronova S.N. (Krasnoyarsk State University)

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