Ab initio GGA+U investigations of intrinsic point defects and Xe diffusion in uranium mononitride

Published: 23 July 2024| Version 1 | DOI: 10.17632/nm3pcbm894.1
Contributor:
Guiyang Huang

Description

Original input and output of calculation using 4*4*4 supercell and 2*2*2 kpoint. Meaning of the content can be guessed according to the names of the files. For example, nebIn is CI-NEB calculation of nitrogen interstitial In.

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