Koc H.Mamedov, Amirullah M.Özbay, Ekmel2016-02-082016-02-082013http://hdl.handle.net/11693/28065Date of Conference: 21-25 July 2013We have performed a first principles study of structural, elastic, and electronic properties of rhombohedral Sb2Te3 and Bi 2Te3 compounds using the density functional theory within the local density approximation. The lattice parameters of considered compounds have been calculated. The second-order elastic constants have been calculated, and the other related quantities such as the Young's modulus, shear modulus, Poisson's ratio, anisotropy factor, sound velocities, and Debye temperature have also been estimated in the present work. The calculated electronic band structure shows that Sb2Te3 and Bi2Te 3 compounds have a direct forbidden band gap. Our structural estimation and some other results are in agreement with the available experimental and theoretical data. © 2013 IEEE.Englishab initio calculationelectronic structuremechanical propertiesAntimony compoundsElastic moduliElectronic propertiesElectronic structureFerroelectricityLocal density approximationMechanical propertiesScanning probe microscopyAb initio calculationsAnisotropy factorElectronic band structureFirst-principles studyPoisson's ratioStructural estimationTopological insulatorsYoung's ModulusBismuth compoundsConference Paper10.1109/ISAF.2013.6748739