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Research data supporting "Finite-Temperature Effects on the X-ray Absorption Spectra of Crystalline Aluminas from First Principles"


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Dataset

Change log

Authors

Description

The data in this submission consists of all files generated using the plane-wave density-functional theory code, CASTEP. It contains the structure files for alpha and gamma alumina crystal structures as well as the structure files from monte-carlo sampling. In addition, it contains the electronic density of states calculations and core-hole X-Ray absorption data for alpha and gamma alumina at 0 K and 300 K.

Version

Software / Usage instructions

The .cell files can be visualized using VESTA or another atomic structure viewer such as Jmol or Avogadro. The .castep and .dat files are human readable and can be read in any text-editor. The .castep files were generated using CASTEP (http://www.castep.org/) and the .dat files were generated using OptaDOS (https://github.com/optados-developers/optados)

Keywords

alumina, computational chemistry, computational physics, density functional theory, DFT, phonons, spectroscopy, X-Ray Absorption

Publisher

Sponsorship
MRC (MR/V023926/1)
Engineering and Physical Sciences Research Council (EP/P003532/1)
Engineering and Physical Sciences Research Council (EP/P020259/1)
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