Research data supporting "Finite-Temperature Effects on the X-ray Absorption Spectra of Crystalline Aluminas from First Principles"
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https://www.repository.cam.ac.uk/handle/1810/349670
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资源简介：
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.
提供机构：
Apollo - University of Cambridge Repository
创建时间：
2023-04-25
