ArticleScience advances2022
Toward exact predictions of spin-phonon relaxation times: An ab initio implementation of open quantum systems theory.
Article in Science advances, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 37 papers.
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37 citing papers in PubMed.
- Raman relaxation in Yb(iii) molecular qubits: non-trivial correlations between spin-phonon coupling and molecular structure.Chemical science · 2026Article
- Axially Chiral Bifluorenylidene Radical Anions with Long Spin-Lattice Relaxation Times at Room Temperature in Fluid Solution.Journal of the American Chemical Society · 2026Article
- Quantum coherence enhancement through control of metal-ligand covalency: modulating spin-orbit coupling in isostructural molecular qubits.Chemical science · 2026Article
- Experimental Quantification of Spin-Phonon Coupling in Molecular Qubits Using Inelastic Neutron Scattering.Journal of the American Chemical Society · 2026Article
- A unified ab initio theory of spin-phonon relaxation and decoherence uncovers fast dephasing in magnetic molecules.Science advances · 2026Article
- Orientationally Resolved Electron-Spin Relaxation and Coherence in Fullerene-Encapsulated Rare-Earth Dimers with a Single-Electron Metal-Metal Bond.Journal of the American Chemical Society · 2026Article
- Measurement and Analysis of Vibronic Coupling in Two Dysprosium(III) Complexes of Opposite Magnetic Anisotropy.Chemistry (Weinheim an der Bergstrasse, Germany) · 2026Article
- Review
- Article
- Chiral Dysprosium-[7]Helicene Macrocycles Showing Record Single-Molecule Magnet Properties in the Lanthanide-Helicene Family.Journal of the American Chemical Society · 2025Article
- From electron spin to relaxivity: a multidisciplinary perspective on first-row transition metal-based MRI probes.Chemical science · 2025Review
- A reflection on modelling and examination of paramagnetic molecules for magnetic storage and molecular spintronics.Chemical science · 2025Article
- Penta- and Hexacoordinated Copper(II) Complexes with Azido and 4-amino-3,5-di-2-pyridyl-4H-1,2,4-triazole Ligands with Field-Induced Slow Magnetic Relaxation.ChemistryOpen · 2025Article
- Article
- The Spin-Phonon Relaxation Mechanism of Single-Molecule Magnets in the Presence of Strong Exchange Coupling.ACS central science · 2025Article
- Role of Electron Correlation beyond the Active Space in Achieving Quantitative Predictions of Spin-Phonon Relaxation.Journal of chemical theory and computation · 2025Article
- Electronic structure of mononuclear and radical-bridged dinuclear cobalt(II) single-molecule magnets.Nature communications · 2025Article
- The role of electronic excited states in the spin-lattice relaxation of spin-1/2 molecules.Science advances · 2025Article
- A machine-learning framework for accelerating spin-lattice relaxation simulations.npj computational materials · 2025Article
- Spectroscopic Signatures of Phonon Character in Molecular Electron Spin Relaxation.ACS central science · 2024Article
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Abstract
Spin-phonon coupling is the main driver of spin relaxation and decoherence in solid-state semiconductors at finite temperature. Controlling this interaction is a central problem for many disciplines, ranging from magnetic resonance to quantum technologies. Spin relaxation theories have been developed for almost a century but often use a phenomenological description of phonons and their coupling to spin, resulting in a nonpredictive tool and hindering our detailed understanding of spin dynamics. Here, we combine time-local master equations up to the fourth order with advanced electronic structure methods and perform predictions of spin-phonon relaxation time for a series of solid-state coordination compounds based on both transition metals and lanthanide Kramers ions. The agreement between experiments and simulations demonstrates that an accurate, universal, and fully ab initio implementation of spin relaxation theory is possible, thus paving the way to a systematic study of spin-phonon relaxation in solid-state materials.
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