@article{article_427009, title={Investigation of lattice constants and bowing parameters of TlxIn1-xAs in zincblende structure by Density Functional Theory}, journal={Balıkesir Üniversitesi Fen Bilimleri Enstitüsü Dergisi}, volume={20}, pages={191–200}, year={2018}, DOI={10.25092/baunfbed.427009}, author={Erden Gülebağlan, Sinem}, keywords={Yoğunluk fonksiyoneli teorisi,alaşım,elektronik özellikler}, abstract={<p class="MsoNormal" style="text-align:justify;"> <i>In this study, the structural and electronic properties of semiconducting
Tl <sub>x </sub>In <sub>1-x </sub>As alloys were derived from the minimum total
energy with density functional theory by approaching the local density
approach. A 16 atom super cell was used to model the ternary   Tl <sub>x </sub>In <sub>1-x </sub>As
alloy.The lattice parameters, band gap energies and band gap bowing parameters
were investigated.The lattice constants at different concentrations of the
alloy are also well suited to Vegard’s law.The band gap bowing  parameters are very strong in terms of dependence
on the concentration of Thallium.The average bowing  parameter of the Tl <sub>x </sub>In <sub>1-x </sub>As
alloys is b = ~ 1.0396 eV.The results also show that the
concentration-dependent bowing parameter of the Tl <sub>x </sub>In <sub>1-x </sub>As
alloys can be expressed by the third-order polynomial equation b (x) = -
12.84817x3 + 24.29015x2-15.86767x + 4.17591 eV. </i> </p> <p> <i> </i> </p> <i> </i>}, number={2}, publisher={Balıkesir Üniversitesi}