First-principles investigation of hyperfine interactions for nuclear spin entanglement in photoexcited fullerenes

Filidou, Vasileia; Ceresoli, Davide; Morton, John J. L.; Giustino, Feliciano

doi:10.1103/physrevb.85.115430

Cited by 11 publications

(15 citation statements)

References 41 publications

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“…We found an excellent agreement between our and previous results. In addition, we found that adding core polarization effects [71,72] improves the agreement between our results and experiment, thus we included core polarization effects throughout all of our calculations.…”

Section: Methodsmentioning

confidence: 66%

Design of defect spins in piezoelectric aluminum nitride for solid-state hybrid quantum technologies

Seo

Govoni

Galli

2016

Sci Rep

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Spin defects in wide-band gap semiconductors are promising systems for the realization of quantum bits, or qubits, in solid-state environments. To date, defect qubits have only been realized in materials with strong covalent bonds. Here, we introduce a strain-driven scheme to rationally design defect spins in functional ionic crystals, which may operate as potential qubits. In particular, using a combination of state-of-the-art ab-initio calculations based on hybrid density functional and many-body perturbation theory, we predicted that the negatively charged nitrogen vacancy center in piezoelectric aluminum nitride exhibits spin-triplet ground states under realistic uni- and bi-axial strain conditions; such states may be harnessed for the realization of qubits. The strain-driven strategy adopted here can be readily extended to a wide range of point defects in other wide-band gap semiconductors, paving the way to controlling the spin properties of defects in ionic systems for potential spintronic technologies.

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Section: Methodsmentioning

confidence: 66%

Design of defect spins in piezoelectric aluminum nitride for solid-state hybrid quantum technologies

Seo

Govoni

Galli

2016

Sci Rep

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“…Quantitative research, for HFI fields in a few molecules frequently employed in studies of spintronics, has already been implemented via first-principle calculations or ab initio calculations (Filidou et al, 2012; Giro et al, 2013; Yu et al, 2013). An effective HFI field for electron and hole polarons in molecular materials with H and deuterium(D)-substituted, have been shown in Yu's research (Yu et al, 2013).…”

Section: Spin Relaxation Mechanism In π-Conjugated Moleculesmentioning

confidence: 99%

Spin Transport in Organic Molecules

Guo

Qin

et al. 2019

Front. Chem.

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Because of the considerable advantages of functional molecules as well as supramolecules, such as the low cost, light weight, flexibility, and large area preparation via the solution method, molecular electronics has grown into an active and rapidly developing research field over the past few decades. Beyond those well-known advantages, a very long spin relaxation time of π-conjugated molecules, due to the weak spin-orbit coupling, facilitates a pioneering but fast-growing research field, known as molecular spintronics. Recently, a series of sustained progresses have been achieved with various π-conjugated molecular matrixes where spin transport is undoubtedly an important point for the spin physical process and multifunctional applications. Currently, most studies on spin transport are carried out with a molecule-based spin valve, which shows a typical geometry with a thin-film molecular layer sandwiched between two ferromagnetic electrodes. In such a device, the spin transport process has been demonstrated to have a close correlation with spin relaxation time and charge carrier mobility of π-conjugated molecules. In this review, the recent advances of spin transport in these two aspects have been systematically summarized. Particularly, spin transport in π-conjugated molecular materials, considered as promising for spintronics development, have also been highlighted, including molecular single crystal, cocrystal, solid solution as well as other highly ordered supramolecular structures.

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“…The hyperfine interaction is the interaction between the electron spin S and the nuclear spin I, and can be described by using the following hyperfine Hamiltonian [46,47]:…”

Section: Introductionmentioning

confidence: 99%

Trends in the hyperfine interactions of magnetic adatoms on thin insulating layers

Shehada,

Dias,

Guimarães

et al. 2020

Preprint

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Nuclear spins are among the potential candidates prospected for quantum information technology. A recent breakthrough enabled to atomically resolve their interaction with the electron spin, the so-called hyperfine interaction, within individual atoms utilizing scanning tunneling microscopy (STM). Intriguingly, this was only realized for a few species put on a two-layers thick MgO. Here, we systematically quantify from first-principles the hyperfine interactions of the whole series of 3d transition adatoms deposited on various thicknesses of MgO, NaF, NaCl, h-BN and Cu 2 N films.We identify the adatom-substrate complexes with the largest hyperfine interactions and unveil the main trends and exceptions. We reveal the core mechanisms at play, such as the interplay of the local bonding geometry and the chemical nature of the thin films, which trigger transitions between high-and low-spin states accompanied with subtle internal rearrangements of the magnetic electrons. By providing a general map of hyperfine interactions, our work has immediate implications in future STM investigations aiming at detecting and realizing quantum concepts hinging on nuclear spins.

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First-principles investigation of hyperfine interactions for nuclear spin entanglement in photoexcited fullerenes

Cited by 11 publications

References 41 publications

Design of defect spins in piezoelectric aluminum nitride for solid-state hybrid quantum technologies

Design of defect spins in piezoelectric aluminum nitride for solid-state hybrid quantum technologies

Spin Transport in Organic Molecules

Trends in the hyperfine interactions of magnetic adatoms on thin insulating layers

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