Nuclear spin relaxation in solid state defect quantum bits via electron-phonon coupling in their optical excited statehdl:21.15109/ARP/O4CEI6ARP2025-08-071Thiering, Gergő; Gali, Ádám, 2025, "Nuclear spin relaxation in solid state defect quantum bits via electron-phonon coupling in their optical excited state", https://hdl.handle.net/21.15109/ARP/O4CEI6, ARP, V1Nuclear spin relaxation in solid state defect quantum bits via electron-phonon coupling in their optical excited statehdl:21.15109/ARP/O4CEI6Thiering, GergőGali, Ádámhttps://www.vasp.at/ https://pypi.org/project/jahn-teller-dynamics/ARPThiering, GergőThiering, Gergő2025-08-01PhysicsVASPJahn-Teller effectDiamondNV center(D) Zero-field splitting(A) Hyperfine coupling(P) Nuclear quadropular couplingPoint defectRabi oscillationFermi's Golden Ruleab-initiofirst principlesDFTluminescencequbitspin coherencespin relaxationOptically 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.VASP INCAR, OUTCAR, vasprun.xml, POSCAR etc. input/output files.See the Readme.md file for instructions.G. Thiering, A. Gali: arXiv:2402.19418 [quant-ph] (2025)10.48550/arXiv.2402.19418G. Thiering, A. Gali: arXiv:2402.19418 [quant-ph] (2025)1_PBE_C3v.tar.gz1st row of VASP ab-initio dataapplication/gzip2_HSE06_C3v.tar.gz2nd row of VASP ab-initio dataapplication/gzipdata.csvLibreoffice (Excel) of supporting data, .csv exporttext/csvdata.odsLibreoffice (Excel) of supporting data, original versionapplication/vnd.oasis.opendocument.spreadsheetdata.xlsxLibreoffice (Excel) of supporting data, .xlsx exportapplication/vnd.openxmlformats-officedocument.spreadsheetml.sheetp_q_JahnTeller_Ham_factors.tar.gztar.gz archive of VASP vasprun.xml, OUTCAR, POSCAR files to generate p, q factors by the https://pypi.org/project/jahn-teller-dynamics/ codeapplication/gzipReadme.mdReadme filetext/markdown3_PBE_C1h.tar.gzapplication/gzip4_HSE06_C1h.tar.gzapplication/gzip5_PBE_C1h.tar.gzapplication/gzip