4f serisi YZD sanalpotansiyelleri

4f electrons show peculiar behaviour leading to many interesting optical, magnetic, electrical and structural solid state phenomena. Their description in a pseudopotential framework proved to be difficult, partly due to their compact structure. The aim of the present thesis is to provide a well-tested of Projected Augemented Wave (PAW) data set for 4f electron system that can be used in solid state codes to investigate the properties of rare-earth containing solids. The projected augemented wave data sets for the lanthanide group of elements were created with local-density as well as gradient-corrected exchange correlations. The set of these PAWs were used to calculate equilibrium structural data such as lattice constant, bulk modulus, and its' pressure derivative of 15 lanthanide elements (La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb and Lu). We have also calculated electronic band structure and angular momentum resolved density of electronic states. The computed results show a reasonable agreement with the available data. The outcome of the thesis is 15 sets of LDA and GGA PAW data for lanthanides that can be used to describe rare-earths in any compound that contains them.