Title of article
Vibrational spectra of KPb2Cl5 and KPb2Br5 crystals
Author/Authors
Vtyurin، نويسنده , , A.N. and Isaenko، نويسنده , , L.I. and Krylova، نويسنده , , S.N. and Yelisseyev، نويسنده , , A. and Shebanin، نويسنده , , A.P. and Zamkova، نويسنده , , N.G.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2006
Pages
5
From page
212
To page
216
Abstract
Lattice dynamics of KPb2Cl5 and KPb2Br5 crystals is simulated in the framework of ab initio model, taking into account multipole moments of electron envelopes of ions. Results are compared with experimental polarized Raman spectra; good agreement with results of simulations is shown. Extremely low frequencies of phonon spectra are explained by big mass of anions together with considerable participation of heavy cations in the eigenvectors of upper frequency lattice modes.
Keywords
KPb2Cl5 , lattice dynamics , Ab initio simulations , KPb2Br5
Journal title
Computational Materials Science
Serial Year
2006
Journal title
Computational Materials Science
Record number
1681594
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