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Type of publication: research article
Type of publication (PDB): Straipsnis Clarivate Analytics Web of Science / Article in Clarivate Analytics Web of Science (S1)
Field of Science: Fizika / Physics (N002)
Author(s): Audzijonis, Algirdas;Gaigalas, Gediminas;Žigas, Leonardas;Sereika, Raimundas;Čerškus, Aurimas;Pauliukas, Audrius;Žaltauskas, Raimundas
Title: Investigation of the vibrational spectra of a SbSI (Sb2S3)0.15 crystals in harmonic and anharmonic approximations
Is part of: Ferroelectrics. , Vol. 377, iss. 1 (2008)
Extent: p. 22-35
Date: 2008
Keywords: SbSI (Sb2S3)x crystals;Vibrational spectrum;Harmonic and anharmonic approximations
Abstract: The vibrational spectra of SbSI (Sb2S3)0.15 crystals in harmonic and anharmonic approximations are calculated by Density Functional Theory (DFT) method. Investigation of IR, R and A low frequency normal modes at points k = 0 and k = 0.5 of the Brillouin zone in SbSI (Sb2S3)0.15 crystals reveal that soft behavior of these modes mainly depends on the temperature dependent force constant Cij between Sb and I atoms and symmetry coordinates. Investigation of the mean value potential energy ¯Vp(z) per one atom dependence on the amplitude of the soft mode B1u symmetry coordinates in c(z) axis direction on the phase transition region have explained why ferroelectric phase transition temperature TC depends on compression in x-y plane of the SbSI chains in SbSI (Sb2S3)x crystals
Affiliation(s): Vilniaus universiteto Teorinės fizikos ir astronomijos institutas
Vytauto Didžiojo universitetas
Švietimo akademija
Appears in Collections:Universiteto mokslo publikacijos / University Research Publications

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