TY - JOUR T1 - Investigation of lattice constants and bowing parameters of TlxIn1-xAs in zincblende structure by Density Functional Theory TT - Zincblende yapıdaki TlxIn1-xAs’ın örgü sabitleri ve eğilme parametrelerinin Yoğunluk Fonksiyoneli Teorisi ile incelenmesi AU - Erden Gülebağlan, Sinem PY - 2018 DA - December DO - 10.25092/baunfbed.427009 JF - Balıkesir Üniversitesi Fen Bilimleri Enstitüsü Dergisi JO - BAUN Fen. Bil. Enst. Dergisi PB - Balıkesir Üniversitesi WT - DergiPark SN - 1301-7985 SP - 191 EP - 200 VL - 20 IS - 2 LA - en AB - In this study, the structural and electronic properties of semiconductingTlxIn1-xAs alloys were derived from the minimum totalenergy with density functional theory by approaching the local densityapproach. A 16 atom super cell was used to model the ternary TlxIn1-xAsalloy.The lattice parameters, band gap energies and band gap bowing parameterswere investigated.The lattice constants at different concentrations of thealloy are also well suited to Vegard's law.The band gap bowing parameters are very strong in terms of dependenceon the concentration of Thallium.The average bowing parameter of the TlxIn1-xAsalloys is b = ~ 1.0396 eV.The results also show that theconcentration-dependent bowing parameter of the TlxIn1-xAsalloys can be expressed by the third-order polynomial equation b (x) = -12.84817x3 + 24.29015x2-15.86767x + 4.17591 eV. KW - Density functional theory KW - alloy KW - electronic properties N2 - Bu çalışmada yarıiletken TlxIn1-xAs alaşımlarınınyapısal ve elektronik özellikleri yoğunluk fonksiyoneli teorisi ilelokalyoğunluk yaklaşımından yola çıkılarak minimum toplam enerjiden türetilmiştir.Üçlü TlxIn1-xAs alaşımını modellemek için 16 atomlusüperhücre kullanılmıştır. 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