DFT calculations of point defects on UN(001) surface

TL;DR

This study uses DFT to analyze point defects on UN(001) surfaces, revealing that vacancies form more easily on the surface and providing detailed electronic and atomic insights.

Contribution

It provides a comprehensive DFT analysis of point defects on UN(001) surfaces, including effects of slab thickness and defect types.

Findings

Vacancies form more readily on the surface.

Sub-surface layers are similar to the central layers.

Electronic and magnetic properties are affected by defects.

Abstract

The density functional theory (DFT) is used in a study of point defects on both UN (001) surface and sub-surface layers. We compare results for slabs of different thicknesses (both perfect and containing nitrogen or uranium vacancies) with a full geometry, electronic and spin density optimization. The electronic charge density re-distribution, density of states, magnetic moments of atoms as well as local atomic displacements around defects are carefully analyzed. It is predicted that the vacancies are formed easier on the surface whereas the sub-surface layer does not differ signifincantly from the central one in the slab.