Zirconium trigallide polymorphs with tetragonal and cubic structures: optical and thermodynamic properties

Rahman, Md. Mizanur; Mitro, S.K.; Parvin, F.; Islam, A. K. M. A.

doi:10.1007/s12648-020-01716-4

Cited by 6 publications

(1 citation statement)

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“…In this point of view, we have calculated different optical parameters of ErPdBi for the incident photon energies up to 15 eV, where the field polarization vectors have been only considered in the direction [001] as for cubic phase ε xx = ε yy = ε zz . [55] On the other hand, due to the semi-metallic nature of our studied compound, [11] we have used an unscreened plasma frequency of 5 eV and damping of 0.05 eV [56] to begin the calculation of the optical constants of the ErPdBi THH material. The value of Gaussian smearing is set to 0.5 eV so that kpoints mesh becomes more effective in the Fermi surface.…”

Section: Optical Propertiesmentioning

confidence: 99%

Insights into the physical properties and anisotropic nature of ErPdBi with an appearance of low minimum thermal conductivity

et al. 2021

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We theoretically study the structural, elastic and optical properties of ErPdBi together with its anisotropic behaviors using density functional theory. It is observed that ErPdBi satisfies the Born stability criteria nicely and possesses high quality of machinability. The anisotropic behavior of ErPdBi is reported with the help of theoretical anisotropy indices incorporating 3D graphical presentation, which suggests that ErPdBi is highly anisotropic in nature. It is noticed that the minimum thermal conductivity is very low for ErPdBi compared to the several species. This low value of minimum thermal conductivity introduces the potentiality of ErPdBi in high-temperature applications such as thermal barrier coatings. In addition, deep optical insights of ErPdBi reveal that our material can be used in different optoelectronic and electronic device applications ranging from organic light-emitting diodes, solar panel efficiency, waveguides etc. to integration of integrated circuits. Therefore, we believe that our results will provide a new insight into high-temperature applications and will benefit for the development of promising optoelectric devices as well.

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Section: Optical Propertiesmentioning

confidence: 99%