An investigation of bulk module , Pressure transition and electronic properties of Calcium Carbonate using pseudopotential method
Subject Areas :Hamdollah salehi 1 , Amin Shanbedi 2
1 - Department of Physics, Faculty of Science,ShahidChamran University,of Ahvaz,Ahvaz,Iran
2 - Department of Physics, Faculty of Science,ShahidChamran University,of Ahvaz,Ahvaz,Iran
Keywords: Optical gap, bulk module, electron energy lost spectroscopy, dielectric function, Quantume Espresso, Refractive index,
Abstract :
In this paper,bulk module, its derivative, compressibility ,Pressure transition and optical properties of calcium carbonate compound orthorhombic (aragonite) phases are studied. The calculations have been performed with pseudopotential method in density functional theory framework by using Quantume Espresso package. The results of stability and strain transfer indicate that the results of the approximationGGA-NC are more consistent with the values of the experimental strainer than the other two approximations.The obtained refractive index for orthorombic phase (wateryte) are in the directionsx,y and z of 1.273, 1.274 and 1.433, respectively.The amount of optical gap for the orthorombic phase is also direction x,y and z.The results obtained are well consistent with other available data.
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