First principle calculation of effective g-factor

Abstract

A first principle method for calculating effective Lande g-factor is proposed recently. It demonstrated quantitative agreement with experiment results. Anisotropic effective Lande g-factor in materials is an indicator of magnetic anisotropy. Unlike magnetocrystalline anisotropy energy, which is easily computed by density functional theory, but seldom measured in experiment, it can be measured in experiment easily with various methods. This thesis is dedicated to replicating this method in order to apply it to other materials. Although, by the time this report is written, the result depends on parallelization and linear algebra package, the author is able to verify that wavefunctions extracted from PAW formalism is normalized, that the results have correct order of magnitude and for some settings of number of bands and a some certain linear algebra package, the results possesses the expected symmetry properties at the moment this report is written.