Pseudopotential hyperfine calculations through perturbative core-level polarization

Bahramy, M. S.; Sluiter, Marcel H. F.

doi:10.1103/physrevb.76.035124

Cited by 29 publications

(39 citation statements)

References 46 publications

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“…135 Later, the theory was extended to Greens' function 136 calculations and PAW full hyperfine tensor calculations. 79,137 According to recent numerical tests, HSE06 hybrid functional hyperfine calculations including core polarization correction 79,138,139 provides the most accurate results. 79 Hyperfine interaction calculations have been carried out for the most important point defect qubits, such as the NV center, 79,140 divacancy, 27 and silicon vacancy.…”

Section: G-tensormentioning

confidence: 99%

First principles calculation of spin-related quantities for point defect qubit research

2018

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Point defect research in semiconductors has gained remarkable new momentum due to the identification of special point defects that can implement qubits and single photon emitters with unique characteristics. Indeed, these implementations are among the few alternatives for quantum technologies that may operate even at room temperature, and therefore discoveries and characterization of novel point defects may highly facilitate future solid state quantum technologies. First principles calculations play an important role in point defect research, since they provide a direct, extended insight into the formation of the defect states. In the last decades, considerable efforts have been made to calculate spin-dependent properties of point defects from first principles. The developed methods have already demonstrated their essential role in quantitative understanding of the physics and application of point defect qubits. Here, we review and discuss accuracy aspects of these novel ab initio methods and report on their most relevant applications for existing point defect qubits in semiconductors. We pay attention to the advantages and limitations of the methodological solutions and highlight additional developments that are expected in the near future. Moreover, we discuss the opportunity of a systematic search for potential point defect qubits, as well as the possible development of predictive spin dynamic simulations facilitated by ab initio calculations of spin-dependent quantities.npj Computational Materials (2018) 4:76 ; https://doi.

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Section: G-tensormentioning

confidence: 99%

First principles calculation of spin-related quantities for point defect qubit research

2018

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“…We then calculated the hyperfine parameters by using the gauge-including projector-augmented wave method 60 (GIPAW) as implemented in the GIPAW module of the Quantum Espresso code. The core polarization effects 61 were included throughout all of our calculations.…”

Section: B Spin Hamiltonian: Zero-field Splitting and Hyperfine Paramentioning

confidence: 99%

Designing defect-based qubit candidates in wide-gap binary semiconductors for solid-state quantum technologies

Seo

Govoni

et al. 2017

Phys. Rev. Materials

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The development of novel quantum bits is key to extend the scope of solid-state quantum information science and technology. Using first-principles calculations, we propose that large metal ionvacancy complexes are promising qubit candidates in two binary crystals: 4H-SiC and w-AlN. In particular, we found that the formation of neutral Hf-and Zr-vacancy complexes is energetically favorable in both solids; these defects have spin-triplet ground states, with electronic structures similar to those of the diamond NV center and the SiC di-vacancy. Interestingly, they exhibit different spin-strain coupling characteristics, and the nature of heavy metal ions may allow for easy defect implantation in desired lattice locations and ensure stability against defect diffusion. In order to support future experimental identification of the proposed defects, we report predictions of their optical zero-phonon line, zero-field splitting and hyperfine parameters. The defect design concept identified here may be generalized to other binary semiconductors to facilitate the exploration of new solid-state qubits.

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“…1 in the Methods section), which are recovered with the PAW method and the perturbative approach proposed in ref. 34 for core polarization. In systems with high symmetry, only the Fermi contact contribution to the induced magnetic hyperfine field ( B Fc ) counts, since the dipolar term vanishes, and so the B Fc is simply calculated from ρ s .…”

Section: Resultsmentioning

confidence: 99%

“…The core contribution ρ cξ ( r ) is with computed perturbative approach as described in ref. 34 . The isotropic chemical shifts ( δ iso ) were computed as Here, aluminum phosphate, AlPO 4 , was adopted as a reference compound, for which we computed an isotropic chemical shielding σ ref = 517.2 ppm.…”

Section: Methodsmentioning

confidence: 99%

On the use of atomistic simulations to aid bulk metallic glasses structural elucidation with solid-state NMR

Ferreira

Rino

2017

Sci Rep

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Solid-state nuclear magnetic resonance (ssNMR) experimental 27Al metallic shifts reported in the literature for bulk metallic glasses (BMGs) were revisited in the light of state-of-the-art atomistic simulations. In a consistent way, the Gauge-Including Projector Augmented-Wave (GIPAW) method was applied in conjunction with classical molecular dynamics (CMD). A series of Zr-Cu-Al alloys with low Al concentrations were selected as case study systems, for which realistic CMD derived structural models were used for a short- and medium-range order mining. That initial procedure allowed the detection of trends describing changes on the microstructure of the material upon Al alloying, which in turn were used to guide GIPAW calculations with a set of abstract systems in the context of ssNMR. With essential precision and accuracy, the ab initio simulations also yielded valuable trends from the electronic structure point of view, which enabled an overview of the bonding nature of Al-centered clusters as well as its influence on the experimental ssNMR outcomes. The approach described in this work might promote the use of ssNMR spectroscopy in research on glassy metals. Moreover, the results presented demonstrate the possibility to expand the applications of this technique, with deeper insight into nuclear interactions and less speculative assignments.

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Pseudopotential hyperfine calculations through perturbative core-level polarization

Cited by 29 publications

References 46 publications

First principles calculation of spin-related quantities for point defect qubit research

First principles calculation of spin-related quantities for point defect qubit research

Designing defect-based qubit candidates in wide-gap binary semiconductors for solid-state quantum technologies

On the use of atomistic simulations to aid bulk metallic glasses structural elucidation with solid-state NMR

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