Title of article
Symmetry analysis of calculated vibrational spectra of Rb2KScF6 crystal
Author/Authors
Krylov، نويسنده , , A.S. and Bulou، نويسنده , , A. and Krylova، نويسنده , , S.N. and Voronov، نويسنده , , V.N. and Vtyurin، نويسنده , , A.N. and Zamkova، نويسنده , , N.G.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2006
Pages
4
From page
221
To page
224
Abstract
To interpret the recent results of Raman scattering soft mode below phase transitions in Rb2KScF6 elpasolite-like crystal, results of ab initio simulations of its lattice dynamics obtained within modified Gordon–Kim approach, are used. Calculated eigenvectors of lattice normal modes are attributed to experimental lines using projector operator method. It is shown that the complicated behavior of the soft mode in the lower temperature phase of the crystal is due to its interaction with “hard” vibrations of Rb+ ions.
Keywords
phase transition , Rb2KScF6 , Elpasolites , Soft mode , lattice dynamics , Ab initio simulations
Journal title
Computational Materials Science
Serial Year
2006
Journal title
Computational Materials Science
Record number
1681601
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