First Principles Calculations for X-ray Resonant Spectra and Elastic Properties
- Iowa State Univ., Ames, IA (United States)
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 problem in the heavy rare earths Ledges. In the last chapter we discuss the elastic properties of the second hardest material AlMgB14.
- Research Organization:
- Ames Lab., Ames, IA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- W-7405-Eng-82
- OSTI ID:
- 888948
- Report Number(s):
- IS-T 2094; TRN: US0604359
- Country of Publication:
- United States
- Language:
- English
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