XAS - Tutorial: Difference between revisions
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This tutorial explains how to calculate the X-ray absorption spectrum (XAS) of a given compound. More precisely we are interested in the edge and near edge region of the compound. The respective spectroscopy is often called XANES (X-ray absorption near edge structure) or NEXAFS (near edge X-ray absorption fine structure). | This tutorial explains how to calculate the X-ray absorption spectrum (XAS) of a given compound. More precisely we are interested in the edge and near edge region of the compound. The respective spectroscopy is often called XANES (X-ray absorption near edge structure) or NEXAFS (near edge X-ray absorption fine structure). | ||
This tutorial requires VASP 6.0 or higher. | |||
The tutorial is made of the following parts: | The tutorial is made of the following parts: | ||
Revision as of 12:06, 3 May 2018
(UNDER CONSTRUCTION)
This tutorial explains how to calculate the X-ray absorption spectrum (XAS) of a given compound. More precisely we are interested in the edge and near edge region of the compound. The respective spectroscopy is often called XANES (X-ray absorption near edge structure) or NEXAFS (near edge X-ray absorption fine structure).
This tutorial requires VASP 6.0 or higher.
The tutorial is made of the following parts: