The d-d transitions and ligand field parameters for Cr3+/Co2+ doped (Mg, Zn)Al2O4: Multi-reference Ab initio investigations
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The normal spinels (Mg, Zn)Al2O4 doped with transition metal (TM) ions Cr3+/Co2+ are versatile materials with important electronic, optical and spectral properties. In addition to being used in many applications, they are excellent systems for testing some models and simulation features. The aim of this paper is to present, in the unified frame, the results on d-d transitions and ligand field parameters (LFPs) for the title systems, based on ab initio calculations, combining periodic density functional theory (DFT) supercell approach with ab initio (AI) multi -reference perturbation theory (MRPT) and multi-reference configuration interaction (MRCI) methods. These AI methods, based on complete active space self-consistent-field (CASSCF) reference, allow to calculate and investigate the energy levels of TM ions and the d-d transitions between them. From the AI results the B and C Racah parameters, the spin-orbit coupling (SOC) constant and the LFPs in the frame of the angular overlap mod...el (AOM) were accurately extracted with ab initio ligand field theory (AILFT) protocol, all with subsequent comparison with the experimental data or existing theoretical results in the literature. The calculation technique presented in this paper serves as a predictive formalism for further studies of larger monomer clusters, for which experimental data is unreliable or unavailable.
Кључне речи:
Ab initio calculations / Co / Cr / Multi-reference methods / SpinelsИзвор:
Optical Materials: X, 2022, 16, 100188-Финансирање / пројекти:
- University of Timi- soara [Grant Nr. 67509/25/24.09.2021]
- Program for the Foreign Experts [Grant No. W2017011]
- Chongqing University of Posts and Telecommunications and the National Foreign Experts Program for “Belt and Road Initiative” Innovative Talent Exchange [Grant No. DL2021035001L]
- Estonian Research Council [Grant PUT PRG111]
- European Regional Development Fund [TK141]
- NCN [project 2018/ 31/B/ST4/00924]
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Институција/група
VinčaTY - JOUR AU - Andreici Etimie, E. L. AU - Avram, Nicolae M. AU - Brik, Mikhail G. PY - 2022 UR - https://vinar.vin.bg.ac.rs/handle/123456789/10452 AB - The normal spinels (Mg, Zn)Al2O4 doped with transition metal (TM) ions Cr3+/Co2+ are versatile materials with important electronic, optical and spectral properties. In addition to being used in many applications, they are excellent systems for testing some models and simulation features. The aim of this paper is to present, in the unified frame, the results on d-d transitions and ligand field parameters (LFPs) for the title systems, based on ab initio calculations, combining periodic density functional theory (DFT) supercell approach with ab initio (AI) multi -reference perturbation theory (MRPT) and multi-reference configuration interaction (MRCI) methods. These AI methods, based on complete active space self-consistent-field (CASSCF) reference, allow to calculate and investigate the energy levels of TM ions and the d-d transitions between them. From the AI results the B and C Racah parameters, the spin-orbit coupling (SOC) constant and the LFPs in the frame of the angular overlap model (AOM) were accurately extracted with ab initio ligand field theory (AILFT) protocol, all with subsequent comparison with the experimental data or existing theoretical results in the literature. The calculation technique presented in this paper serves as a predictive formalism for further studies of larger monomer clusters, for which experimental data is unreliable or unavailable. T2 - Optical Materials: X T1 - The d-d transitions and ligand field parameters for Cr3+/Co2+ doped (Mg, Zn)Al2O4: Multi-reference Ab initio investigations VL - 16 SP - 100188 DO - 10.1016/j.omx.2022.100188 ER -
@article{ author = "Andreici Etimie, E. L. and Avram, Nicolae M. and Brik, Mikhail G.", year = "2022", abstract = "The normal spinels (Mg, Zn)Al2O4 doped with transition metal (TM) ions Cr3+/Co2+ are versatile materials with important electronic, optical and spectral properties. In addition to being used in many applications, they are excellent systems for testing some models and simulation features. The aim of this paper is to present, in the unified frame, the results on d-d transitions and ligand field parameters (LFPs) for the title systems, based on ab initio calculations, combining periodic density functional theory (DFT) supercell approach with ab initio (AI) multi -reference perturbation theory (MRPT) and multi-reference configuration interaction (MRCI) methods. These AI methods, based on complete active space self-consistent-field (CASSCF) reference, allow to calculate and investigate the energy levels of TM ions and the d-d transitions between them. From the AI results the B and C Racah parameters, the spin-orbit coupling (SOC) constant and the LFPs in the frame of the angular overlap model (AOM) were accurately extracted with ab initio ligand field theory (AILFT) protocol, all with subsequent comparison with the experimental data or existing theoretical results in the literature. The calculation technique presented in this paper serves as a predictive formalism for further studies of larger monomer clusters, for which experimental data is unreliable or unavailable.", journal = "Optical Materials: X", title = "The d-d transitions and ligand field parameters for Cr3+/Co2+ doped (Mg, Zn)Al2O4: Multi-reference Ab initio investigations", volume = "16", pages = "100188", doi = "10.1016/j.omx.2022.100188" }
Andreici Etimie, E. L., Avram, N. M.,& Brik, M. G.. (2022). The d-d transitions and ligand field parameters for Cr3+/Co2+ doped (Mg, Zn)Al2O4: Multi-reference Ab initio investigations. in Optical Materials: X, 16, 100188. https://doi.org/10.1016/j.omx.2022.100188
Andreici Etimie EL, Avram NM, Brik MG. The d-d transitions and ligand field parameters for Cr3+/Co2+ doped (Mg, Zn)Al2O4: Multi-reference Ab initio investigations. in Optical Materials: X. 2022;16:100188. doi:10.1016/j.omx.2022.100188 .
Andreici Etimie, E. L., Avram, Nicolae M., Brik, Mikhail G., "The d-d transitions and ligand field parameters for Cr3+/Co2+ doped (Mg, Zn)Al2O4: Multi-reference Ab initio investigations" in Optical Materials: X, 16 (2022):100188, https://doi.org/10.1016/j.omx.2022.100188 . .