Origin and designing of large ground-state zero-field splitting of color centers in diamond
At a Glance
Section titled âAt a Glanceâ| Metadata | Details |
|---|---|
| Publication Date | 2024-07-08 |
| Journal | Physical review. B./Physical review. B |
| Authors | Chen Qiu, Han-Pu Liang, Hui Deng, SuâHuai Wei |
| Institutions | Institute of Semiconductors, Beijing Computational Science Research Center |
Abstract
Section titled âAbstractâIn diamond, the pivotal factor for quantum applications involving color centers hinges on extending the spin coherence time through a larger ground-state zero-field splitting (ZFS). Experimental observations indicate a correlation between the atomic number and the increasing of the ground-state ZFS of group-IV centers. Yet, the physical origin underlying the impurity-modulated ground-state ZFS remains insufficiently elucidated. In this study, utilizing density-functional theory and group analysis, we illustrate that the origin of the correlation between the ground-state ZFS in group-IV centers and the atomic number of impurity atoms, arises from the synergistic interplay of large atomic numbers and the extent of $p\text{\ensuremath{-}}d$ orbital hybridization. Simultaneously, our investigation identifies that the ground-state of group-IVB centers originates from a robust $p\text{\ensuremath{-}}p$ hybridization between impurity atom and divacancy. This interaction results in ground-state ZFS of 7728 GHz for $\mathrm{Hf}{V}^{\ensuremath{-}}$ centers, nearly doubling the experimentally observed value found in the largest $\mathrm{Pb}{V}^{\ensuremath{-}}$ centers. Our study, therefore, provides profound insights into the origins of the impurity-modulated ground-state ZFS, offering a promising pathway towards achieving larger ground-state ZFS of color centers.