Ukrainian Journal of Physical Optics


2025 Volume 26, Issue 1


ISSN 1816-2002 (Online), ISSN 1609-1833 (Print)

THERMAL EXPANSION AND VIBRATIONAL SPECTRA OF PARATELLURITE IN QUASI-HARMONIC APPROXIMATION

Y. Syetov

Author Information
Y. Syetov ORCID logo SCOPUS logo, Department of Experimental Physics, Oles Honchar Dnipro National University, 72, Nauky Ave., Dnipro, 49010, Ukraine. e-mail: setov2003@yahoo.com

ABSTRACT

Thermal expansion of the paratellurite is modeled with density functional theory calculations using quasi-harmonic approximation. The calculations qualitatively reproduce anisotropy of the thermal expansion and demonstrate good correspondence to the experimental values at low temperatures. Lattice vibrations at the Γ-point are described in terms of the motion of the TeO2 fragments, and the temperature shift of frequencies in vibrational spectra is evaluated.

Keywords: paratellurite, thermal expansion, phonons, vibrational spectra

UDC: 539.8: 538.958

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    Теплове розширення парателуриту моделюється за допомогою розрахунків теорії функціоналу густини з використанням квазігармонійного наближення. Розрахунки якісно відтворюють анізотропію теплового розширення та демонструють добру відповідність експериментальним значенням при низьких температурах. Коливання ґратки в Γ-точці описано в рамках руху фрагментів TeO2 та оцінено температурний зсув частот у коливальних спектрах.

    Ключові слова: парателурит, теплове розширення, фонони, коливальні спектри

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