Year 2018, Volume 2 , Issue 2, Pages 116 - 126 2018-12-29

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

Ahmet BİCER [1] , Gokhan SURUCU [2]


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.

Refractive Index, Dielectric Function, Phonon, Density Functional Theory
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Primary Language en
Subjects Engineering
Published Date December 2018
Journal Section Research Article
Authors

Orcid: 0000-0002-7743-6078
Author: Ahmet BİCER (Primary Author)
Institution: MEHMET AKIF ERSOY UNIVERSITY
Country: Turkey


Author: Gokhan SURUCU
Institution: AHI EVRAN UNIVERSITY
Country: Turkey


Dates

Application Date : August 6, 2018
Acceptance Date : September 17, 2018
Publication Date : December 29, 2018

Bibtex @research article { asujse451444, journal = {Aksaray University Journal of Science and Engineering}, issn = {}, eissn = {2587-1277}, address = {Aksaray Üniversitesi, Fen Bilimleri Enstitüsü, Merkez Kampüs, 68100 Aksaray}, publisher = {Aksaray University}, year = {2018}, volume = {2}, pages = {116 - 126}, doi = {10.29002/asujse.451444}, title = {The Electronic, Optical and Lattice Dynamical Properties of YIr2X2 (X=Si, Ge) Polymorphs: A DFT Study}, key = {cite}, author = {BİCER, Ahmet and SURUCU, Gokhan} }
APA BİCER, 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 . DOI: 10.29002/asujse.451444
MLA BİCER, A , SURUCU, G . "The Electronic, Optical and Lattice Dynamical Properties of YIr2X2 (X=Si, Ge) Polymorphs: A DFT Study". Aksaray University Journal of Science and Engineering 2 (2018 ): 116-126 <http://asujse.aksaray.edu.tr/en/issue/37263/451444>
Chicago BİCER, A , SURUCU, G . "The Electronic, Optical and Lattice Dynamical Properties of YIr2X2 (X=Si, Ge) Polymorphs: A DFT Study". Aksaray University Journal of Science and Engineering 2 (2018 ): 116-126
RIS TY - JOUR T1 - The Electronic, Optical and Lattice Dynamical Properties of YIr2X2 (X=Si, Ge) Polymorphs: A DFT Study AU - Ahmet BİCER , Gokhan SURUCU Y1 - 2018 PY - 2018 N1 - doi: 10.29002/asujse.451444 DO - 10.29002/asujse.451444 T2 - Aksaray University Journal of Science and Engineering JF - Journal JO - JOR SP - 116 EP - 126 VL - 2 IS - 2 SN - -2587-1277 M3 - doi: 10.29002/asujse.451444 UR - https://doi.org/10.29002/asujse.451444 Y2 - 2018 ER -
EndNote %0 Aksaray University Journal of Science and Engineering The Electronic, Optical and Lattice Dynamical Properties of YIr2X2 (X=Si, Ge) Polymorphs: A DFT Study %A Ahmet BİCER , Gokhan SURUCU %T The Electronic, Optical and Lattice Dynamical Properties of YIr2X2 (X=Si, Ge) Polymorphs: A DFT Study %D 2018 %J Aksaray University Journal of Science and Engineering %P -2587-1277 %V 2 %N 2 %R doi: 10.29002/asujse.451444 %U 10.29002/asujse.451444
ISNAD BİCER, Ahmet , SURUCU, Gokhan . "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 (December 2018): 116-126 . https://doi.org/10.29002/asujse.451444
AMA BİCER A , SURUCU G . The Electronic, Optical and Lattice Dynamical Properties of YIr2X2 (X=Si, Ge) Polymorphs: A DFT Study. Aksaray J. Sci. Eng.. 2018; 2(2): 116-126.
Vancouver BİCER A , SURUCU G . The Electronic, Optical and Lattice Dynamical Properties of YIr2X2 (X=Si, Ge) Polymorphs: A DFT Study. Aksaray University Journal of Science and Engineering. 2018; 2(2): 126-116.