PHONONIC AND ELASTIC PROPERTIES OF TlInTe2 AND TlGaTe2 CRYSTALS: EXPERIMENT AND FIRST-PRINCIPLES CALCULATIONS
Z.А. Jahangirli1,2, I.А. Mamedova1, A.I. Najafov, G.R. Mahmudova1, V.B. Aliyeva1, Z.I. Badalova1, T.G. Mammadov1, and N.А. Аbdullayev1,2
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ABSTRACT

The phonon properties of TlInTe2 and TlGaTe2 crystals were studied experimentally by Raman scattering and theoretically from first principles using density functional theory (DFT). Raman scattering studies were used to determine the frequencies of Raman-active optical modes. Phonon mode dispersion, the origin of energy states, the projected partial densities of states (PDOS) onto atoms, and optical phonon frequencies were calculated from first principles. Six elastic constants (C11, C12, C13, C33, C44, and C66) of the TlInTe2 and TlGaTe2 crystal compounds were also calculated, and the bulk modulus, shear moduli, Young's moduli, and Poisson's ratio were determined.

Keywords: Raman scattering, optical phonons, first principles, phonon dispersion, elastic constants, elastic modules, Poisson's ratio.
DOI:10.70784/azip.1.2025403

Received: 03.11.2025
Internet publishing: 25.11.2025    AJP Fizika E 2025 04 en p.03-11

AUTHORS & AFFILIATIONS

1. Institute of Physics of the Ministry of Science and Education of Azerbaijan, Baku, Azerbaijan, 131 H. Javid Ave., Baku, AZ-1073, Azerbaijan
2. Baku State University, Baku, Azerbaijan
E-mail: abnadir@mail.ru

Graphics and Images

           

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