First principles calculations for X-ray resonant spectra and elastic properties
In this thesis, we discuss applications of first principles methods to x-ray resonant spectra and elastic properties calculation. We start with brief reviews about theoretical background of first principles methods, such as density functional theory, local density approximation (LDA), LDA+U, and the linear augmented plane wave (LAPW) method to solve Kohn-Sham equations. After that we discuss x-ray resonant scattering (XRMS), x-ray magnetic circular dichroism (XMCD) and the branching ratio problem in the heavy rare earths L3, L2-edges. In the last chapter we discuss the elastic properties of the second hardest material AlMgB 14.