Ab initio spin-phonon calculations show that direct one-phonon processes mediated by the flexural ZA acoustic branch drive the non-monotonic T1 relaxation of the hBN boron vacancy at high magnetic fields without fitting parameters.
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A spin-polarized energy density method derived from spin-density functional theory decomposes total energies into atomic contributions and is implemented in VASP for applications to paramagnetic Fe and Ni-doped GaN.