The Electronic, Optical and Lattice Dynamical Properties of YIr2X2 (X=Si, Ge) Polymorphs: A DFT Study

Ahmet Bicer; Gokhan Surucu

doi:10.29002/asujse.451444

EN

The Electronic, Optical and Lattice Dynamical Properties of YIr2X2 (X=Si, Ge) Polymorphs: A DFT Study

Abstract

The electronic, optical, and lattice-dynamical properties of YIr₂X₂(X=Si, Ge) compounds are investigated using the first-principles plane-wave pseudopotential method within the GGA approximation. In particular, the lattice constant, density of state, dielectric constant, refractive index and phonon properties are calculated and discussed. The calculated lattice parameters are in good agreement with previous experimental and theoretical data, whereas the formation enthalpies of the compounds are -1.149 and -0.841 eV/f.u. indicating that the compounds are stable in the body-centered tetragonal structure. In addition, real and imaginary parts of the static dielectric constant are 52.26 and 72.68, respectively.

Keywords

References

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Details

Primary Language

English

Subjects

Engineering

Journal Section

Research Article

Authors

Ahmet Bicer ^*
0000-0002-7743-6078
Türkiye

Gokhan Surucu
Türkiye

Publication Date

December 29, 2018

Submission Date

August 6, 2018

Acceptance Date

September 17, 2018

Published in Issue

Year 2018 Volume: 2 Number: 2

DOI

https://doi.org/10.29002/asujse.451444

IZ

https://izlik.org/JA45SC77CX

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RIS / Bibtex

APA

Bicer, A., & Surucu, G. (2018). The Electronic, Optical and Lattice Dynamical Properties of YIr2X2 (X=Si, Ge) Polymorphs: A DFT Study. Aksaray University Journal of Science and Engineering, 2(2), 116-126. https://doi.org/10.29002/asujse.451444

Öz

The Electronic, Optical and Lattice Dynamical Properties of YIr2X2 (X=Si, Ge) Polymorphs: A DFT Study

Abstract

Keywords

References

Details

Primary Language

Subjects

Journal Section

Authors

Publication Date

Submission Date

Acceptance Date

Published in Issue

DOI

IZ

Cite