We present a comparison of the calculation and experiment results of the X-ray Absorption Near Edge Structures (XANES) of the L 3,2-edges and the M 3,2 -edges of representative 5d metals. Emphasis is placed on the first 10 – 15 eV above the Fermi level where the behavior of the relatively localized unoccupied d densities of states of transition metals across the periodic table can be probed. Experimentally, this is where the whiteline appears. The whiteline intensity contains information about the d holes at the metal site. We adopt a method of the Full Potential Linearized Augmented Plane Wave (FPLAPW) based on the Density Functional Theory with the modification of the exchange-correlation energy by Generalized Gradient Approximation (The Wien computer code). The calculation of electronic structure is performed starting by either compressing or expanding the lattices, to minic nanostructural behavior. The results and their implications will be discussed.
Journal: TechConnect Briefs
Volume: 2, Technical Proceedings of the 2002 International Conference on Computational Nanoscience and Nanotechnology
Published: April 22, 2002
Pages: 458 - 461
Industry sector: Advanced Materials & Manufacturing
Topics: Informatics, Modeling & Simulation