نوع مقاله : ویژه نامه
نویسندگان
دانشگاه شهید چمران اهواز
چکیده
کلیدواژهها
عنوان مقاله [English]
نویسنده [English]
In this paper the electronic structure of KNbO3 such as lattice constant, bulk modulus, the first pressure derivative of the bulk modulus and Compressibility have been studied. The calculations have been performed using a Full Potential-Linearized Augmented Plane Wave (FP-LAPW) method in the framework of Density Functional Theory (DFT) by WIEN2k package with LDA, GGA96، GGA91 approximations for the exchange and correlation potential terms. Calculated band gap for KNbO3 in the best approximation is equal to 2.21 eV for direct and 1.42 eV for indirect. The results show that the calculation using by GGA approximation has the better agreements with the other theoretical and experimental approximations.
کلیدواژهها [English]
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