{"@context":"http://schema.org","@type":"Dataset","@id":"https://hdl.handle.net/21.15109/ARP/O4CEI6","identifier":"https://hdl.handle.net/21.15109/ARP/O4CEI6","name":"Nuclear spin relaxation in solid state defect quantum bits via electron-phonon coupling in their optical excited state","creator":[{"@type":"Person","givenName":"Gergő","familyName":"Thiering","affiliation":{"@type":"Organization","name":"Wigner Research Centre for Physics"},"sameAs":"https://orcid.org/0000-0003-3357-5583","@id":"https://orcid.org/0000-0003-3357-5583","identifier":"https://orcid.org/0000-0003-3357-5583","name":"Thiering, Gergő"},{"@type":"Person","givenName":"Ádám","familyName":"Gali","affiliation":{"@type":"Organization","name":"Wigner Research Centre for Physics"},"sameAs":"https://orcid.org/0000-0002-3339-5470","@id":"https://orcid.org/0000-0002-3339-5470","identifier":"https://orcid.org/0000-0002-3339-5470","name":"Gali, Ádám"}],"author":[{"@type":"Person","givenName":"Gergő","familyName":"Thiering","affiliation":{"@type":"Organization","name":"Wigner Research Centre for Physics"},"sameAs":"https://orcid.org/0000-0003-3357-5583","@id":"https://orcid.org/0000-0003-3357-5583","identifier":"https://orcid.org/0000-0003-3357-5583","name":"Thiering, Gergő"},{"@type":"Person","givenName":"Ádám","familyName":"Gali","affiliation":{"@type":"Organization","name":"Wigner Research Centre for Physics"},"sameAs":"https://orcid.org/0000-0002-3339-5470","@id":"https://orcid.org/0000-0002-3339-5470","identifier":"https://orcid.org/0000-0002-3339-5470","name":"Gali, Ádám"}],"datePublished":"2025-08-07","dateModified":"2025-08-07","version":"1","description":"Optically accessible solid state defect spins serve as a primary platform for quantum information processing, where precise control of the electron spin and ancillary nuclear spins is essential for operation. Using the nitrogen-vacancy (NV) color center in diamond as an example, we employ a combined group theory and density functional theory study to demonstrate that spin-lattice relaxation of the $^{14}$N nuclear spin is significantly enhanced due to strong entanglement with orbital degrees of freedom in the $|^3E\\rangle$ optical excited state of the defect. This mechanism is common to other solid-state defect nuclear spins with similar optical excited states. Additionally, we propose a straightforward and versatile \\textit{ab initio} scheme for predicting orbital-dependent spin Hamiltonians for trigonal defects exhibiting orbital degeneracy.","keywords":["Physics","VASP","Jahn-Teller effect","Diamond","NV center","(D) Zero-field splitting","(A) Hyperfine coupling","(P) Nuclear quadropular coupling","Point defect","Rabi oscillation","Fermi's Golden Rule","ab-initio","first principles","DFT","luminescence","qubit","spin coherence","spin relaxation"],"citation":[{"@type":"CreativeWork","name":"G. Thiering, A. 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