A real-space dynamical embedding Green's function method enables first-principles calculations of superconducting proximity lengths and spectral functions in mesoscopic systems and heterostructures.
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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.
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.
citing papers explorer
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First-principles real-space embedding theory of the superconducting proximity effect
A real-space dynamical embedding Green's function method enables first-principles calculations of superconducting proximity lengths and spectral functions in mesoscopic systems and heterostructures.
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Acoustic-phonon-driven spin-lattice relaxation of the hBN boron vacancy in the sub-THz regime
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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Spin-polarized Energy Density Method from Spin-Density Functional Theory
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.