Pressure effects on the structural, electronic, elastic, optical, and vibrational properties of YMg intermetallic compounds: a first-principles study

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dc.authoridCatikkas, Berna/0000-0002-0566-5015
dc.contributor.authorCiftci, Yasemin O.
dc.contributor.authorCatikkas, Berna
dc.date.accessioned2024-09-18T20:54:30Z
dc.date.available2024-09-18T20:54:30Z
dc.date.issued2024
dc.departmentHatay Mustafa Kemal Üniversitesien_US
dc.description.abstractThe properties of YMg in B2 structure have been comprehensively analysed using the first-principles plane-wave pseudopotential method. Specifically, the structural, electronic, elastic, vibrational, and optical properties were investigated using the generalized gradient approximation (GGA) method in the context of density functional theory. The Vienna ab initio simulation package (VASP) was utilized for these calculations. The computed lattice parameter (3.803 & Aring;) and bulk modulus (41.33 GPa) are consistent with the earlier data on ambient pressure. The electronic band structure and energy-dependent density of states reveal the metallic nature of the titled compounds. The Born stability requirements confirmed the mechanical stability. The analysis of Pugh's and Poisson's ratios and Cauchy's pressure reveals that YMg is ductile under the pressures in consideration. According to several anisotropy indices, the compound is noticeably anisotropic both in ambient and under pressure. Our investigation includes an analysis of several fundamental mechanical parameters of the material, including the bulk modulus, the pressure derivative of the Zener anisotropy factor, Poisson's ratio, isotropic shear modulus and Young's modulus with a particular focus on their dependence on pressure. We have determined that the elastic constants obtained remain mechanically stable, satisfying the Born Stability conditions even at high pressures of up to 60 GPa. To explore the dynamic stability of YMg, we analysed the material's phonon dispersion curves. The examined compound displays stability under dynamic conditions from 0 GPa to 30 GPa, as evidenced by its positive vibration frequencies. However, this stability is not sustained under higher pressure, as the compound becomes unstable after 30 GPa to 70 GPa. The electronic band structure and density of states diagrams demonstrate YMg's metallic properties. At atmospheric pressure (0 GPa), the total density of states (TDOS) near the Fermi level is approximately 1.63 states/eV, with pressure application reducing DOS. The dielectric function, refractive index, and energy loss spectra are examined within the 0-20 eV energy range. YMg exhibits its highest absorption between 4 and 11 eV. The peak optical conductivity is observed around 0.78 eV (equivalent to 1589.5409 nm), while the most significant energy loss occurs at 11.90 eV, roughly corresponding to 2.8 Hz in the ultraviolet spectrum. Moreover, we extensively analyzed the material's phonon thermodynamic and optical properties, providing insights into its behavior under various conditions. The outcomes acquired at zero pressure are generally coherent with the current theoretical values.en_US
dc.identifier.doi10.1088/1402-4896/ad48e6
dc.identifier.issn0031-8949
dc.identifier.issn1402-4896
dc.identifier.issue6en_US
dc.identifier.scopus2-s2.0-85193833267en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.urihttps://doi.org/10.1088/1402-4896/ad48e6
dc.identifier.urihttps://hdl.handle.net/20.500.12483/11833
dc.identifier.volume99en_US
dc.identifier.wosWOS:001227503000001en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherIop Publishing Ltden_US
dc.relation.ispartofPhysica Scriptaen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectpressure effectsen_US
dc.subjectB2 structureen_US
dc.subjectphononen_US
dc.subjectelastic constantsen_US
dc.subjectopticsen_US
dc.titlePressure effects on the structural, electronic, elastic, optical, and vibrational properties of YMg intermetallic compounds: a first-principles studyen_US
dc.typeArticleen_US

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