We use density functional methods to identify the atomic configurations of H and D atoms trapped by O impurities and embedded in bulk Nb. We calculate the double-well potential for O-H and O-D impurities, wave functions, and tunnel splittings for H and D atoms. Our results are in agreement with those obtained from analysis of heat capacity and neutron scattering measurements on Nb with low concentrations of O-H and O-D.
@article{arxiv.2409.09014,
title = {Hydrogen and Deuterium Tunneling in Niobium},
author = {Abdulaziz Abogoda and W. A. Shelton and I. Vekhter and J. A. Sauls},
journal= {arXiv preprint arXiv:2409.09014},
year = {2025}
}