Cluster-configurational study of G-center in Silicon

Narayan Pokhrel; Kyungwha Park; Vsevolod Ivanov

Cluster-configurational study of G-center in Silicon

Quantum Physics 2026-07-15 v1 Materials Science

Authors: Narayan Pokhrel , Kyungwha Park , Vsevolod Ivanov

Abstract

Understanding the properties of defects is imperative for proper use for variety of applications including quantum computing. In this paper, we use the multiconfigurational self consistent field (MCSCF) combined with DFT optimized geometry in order to investigate the spin and optical properties of G centers in Silicon. By utilizing quantum chemistry based methods, we show excellent agreement with the Zero Phonon Line and Zero Field Splitting Tensor components of the G center. We also calculate the theoretical spin decoherence time of the G centers using Cluster Correlation Expansion (CCE) methods.

Keywords

G-center silicon MCSCF DFT zero phonon line zero field splitting spin decoherence cluster correlation expansion

Cite

@article{arxiv.2607.14083,
  title  = {Cluster-configurational study of G-center in Silicon},
  author = {Narayan Pokhrel and Kyungwha Park and Vsevolod Ivanov},
  journal= {arXiv preprint arXiv:2607.14083},
  year   = {2026}
}

Comments

18 pages, 5 figures