In this work,the physical properties of  KTP and RTP single-crystals have been investigated by performing accurate total energy calculations in the framework of density functional theory by using the full-potential linearized augmented plane wave method. The effects of Rb substitution on structural, electronic and optical properties of KTP are discussed. The structural properties have been calc...

In this study, the optical and magnetic properties of compounds in hexagonal and orthorhombic phases are investigated. The calculations have been carried out in the framework of the functional density theory with various approximations such as local density approximation, Generalized gradient approximation with the pseudopotential and stationary load method, and using the quantum-espresso compu...

  In this research the Hubbard parameters have been calculated for NiO and Gd crystals, as two strongly correlated systems with partially full 3d and 4f levels, respectively. The calculations were performed within the density functional theory (DFT) using the augmented plane waves plus the local orbitat (APW+lo) method. We constructed a suitable supercell and found that the Hubbard parameters f...

در این پایان نامه که مرجع اصلی آن garcia, a.g., perez-villalon, g. 2008. approximation from shift-invariant spaces by generalized sampling formulas, appl. comput. harmon. anal. 24: 58-69. است، یک برنامه ی تقریب به وسیله ی فرمول های نمونه گیری، پیشنهاد شده است.