固体中EPR g 张量的第一性原理理论：石英中的缺陷
材料科学
2009-11-07 v2
摘要
presented for the reliable prediction of the EPR g-tensor for paramagnetic defects in solids. It is based on density functional theory and on the gauge including projector augmented wave (GIPAW) approach to the calculation of all-electron magnetic response. The method is validated by comparison with existing quantum chemical and experimental data for a selection of diatomic radicals. We then perform the first prediction of EPR g-tensors in the solid state and find the results to be in excellent agreement with experiment for the E'_1 and substitutional P defect centers in quartz.
引用
@article{arxiv.cond-mat/0110092,
title = {First principles theory of the EPR g-tensor in solids: defects in quartz},
author = {Chris J. Pickard and Francesco Mauri},
journal= {arXiv preprint arXiv:cond-mat/0110092},
year = {2009}
}
备注
5 pages, 4 tables