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| 1 | Ab initio theory of the negatively charged boron vacancy qubit in hexagonal boron nitride显示文摘Highly correlated orbitals coupled with phonons in two-dimension are identified for paramagnetic and optically active boron vacancy in hexagonal boron nitride by first principles methods which are responsible for recently observed optically detected magnetic resonance signal.Here,we report ab initio analysis of the correlated electronic structure of this center by density matrix renormalization group and Kohn-Sham density functional theory methods.By establishing the nature of the bright and dark states as well as the position of the energy levels,we provide a complete description of the magneto-optical properties and corresponding radiative and non-radiative routes which are responsible for the optical spin polarization and spin dependent luminescence of the defect.Our findings pave the way toward advancing the identification and characterization of room temperature quantum bits in two-dimensional solids. | Viktor Ivády Gergely Barcza GergőThiering Song Li Hanen Hamdi Jyh-Pin Chou Örs Legeza Adam Gali | 2020 | npj Computational Materials2020，，1： | 4 |
| 2 | First principles calculation of spin-related quantities for point defect qubit research显示文摘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. | Viktor Ivády Igor A.Abrikosov Adam Gali | 2018 | npj Computational Materials2018，，1： | 4 |
| 3 | Effects of beraprost sodium, an oral prostacyclin analogue, in patients with pulmonary arterial hypertension: a randomized, double-blind, placebo-controlled trial显示文摘 | Nazzareno Galiè Marc Humbert Jean-Luc Vachiéry CarmineDario Vizza Meinhard Kneussl Alessandra Manes Olivier Sitbon Adam Torbicki Marion Delcroix Robert Naeije Marius Hoeper Ari Chaouat Sophie Morand Bruno Besse Gerald Simonneau | 2002 | Journal of the American College of Cardiology2002，，9： | 1 |
| 4 | New Lines and Issues Associated with Deep Defect Spectra in Electron, Proton and 4He Ion Irradiated 4H SiC显示文摘 | Yan Fei Devaty Robert P. Choyke Wolfgang J. Kimoto Tsunenobu Ohshima Takeshi Pensl Gerhard Gali Adam | 2010 | 2010 (645)2010，，645： | 1 |
| 5 | Guidelines on the Diagnosis and Management of Acute Pulmonary Embolism显示文摘 | Adam Torbicki Arnaud Perrier Stavros Konstantinides Giancarlo Agnelli Nazzareno Galiè Piotr Pruszczyk Frank Bengel Adrian J.B. Brady Daniel Ferreira Uwe Janssens Walter Klepetko Eckhard Mayer Martine Remy-Jardin Jean-Pierre Bassand | 2008 | 2008，，12： | 1 |
| 6 | The trade and investment effects of preferential trading arrangements old and new evidence 显示文摘 | Adams R Dee P Gali J | 2003 | World Bank WPS2003，，： | 1 |
| 7 | Room-temperature coherent manipulation of single-spin qubits in silicon carbide with a high readout contrast显示文摘Spin defects in silicon carbide(SiC)with mature wafer-scale fabrication and micro/nano-processing technologies have recently drawn considerable attention.Although room-temperature single-spin manipulation of colour centres in SiC has been demonstrated,the typically detected contrast is less than 2%,and the photon count rate is also low.Here,we present the coherent manipulation of single divacancy spins in 4 H-SiC with a high readout contrast(-30%)and a high photon count rate(150 kilo counts per second)under ambient conditions,which are competitive with the nitrogen-vacancy centres in diamond.Coupling between a single defect spin and a nearby nuclear spin is also observed.We further provide a theoretical explanation for the high readout contrast by analysing the defect levels and decay paths.Since the high readout contrast is of utmost importance in many applications of quantum technologies,this work might open a new territory for SiC-based quantum devices with many advanced properties of the host material. | Qiang Li Jun-Feng Wang Fei-Fei Yan Ji-Yang Zhou Han-Feng Wang He Liu Li-Ping Guo Xiong Zhou Adam Gali Zheng-Hao Liu Zu-Qing Wang Kai Sun Guo-Ping Guo Jian-Shun Tang Hao Li Li-Xing You Jin-Shi Xu Chuan-Feng Li Guang-Can Guo | 2022 | National Science Review2022，9，5： | 1 |
| 8 | Stone–Wales defects in hexagonal boron nitride as ultraviolet emitters显示文摘Many quantum emitters have been measured close or near the grain boundaries of the two-dimensional hexagonal boron nitride where various Stone–Wales defects appear.We show by means of first principles density functional theory calculations that the pentagon–heptagon Stone–Wales defect is an ultraviolet emitter and its optical properties closely follow the characteristics of a 4.08-eV quantum emitter,often observed in polycrystalline hexagonal boron nitride.We also show that the square–octagon Stone–Wales line defects are optically active in the ultraviolet region with varying gaps depending on their density in hexagonal boron nitride.Our results may introduce a paradigm shift in the identification of fluorescent centres in this material. | Hanen Hamdi GergőThiering Zoltán Bodrog Viktor Ivády Adam Gali | 2020 | npj Computational Materials2020，，1： | 0 |
| 9 | The (e_(g)■e_(u))■E_(g) product Jahn-Teller effect in the neutral group-Ⅳ vacancy quantum bits in diamond显示文摘The product Jahn-Teller effect may occur for such coupled electron-phonon systems in solids where single electrons occupy double degenerate orbitals.We propose that the excited state of the neutral XV split-vacancy complex in diamond,where X and V labels a group-Ⅳ impurity atom of X=Si,Ge,Sn,Pb and the vacancy,respectively,is such a system with e_(g) and e_(u) double degenerate orbitals and E_(g) quasi-localized phonons.We develop and apply ab initio theory to quantify the strength of electron–phonon coupling for neutral XV complexes in diamond,and find a significant impact on the corresponding optical properties of these centers.Our results show good agreement with recent experimental data on the prospective SiV(0)quantum bit,and reveals the complex nature of the excited states of neutral XV color centers in diamond. | GergőThiering Adam Gali | 2019 | npj Computational Materials2019，，1： | 0 |
| 10 | An L-band emitter with quantum memory in silicon显示文摘Fluorescent centres in silicon have recently attracted great interest,owing to their remarkable properties for quantum technology.Here,we demonstrate that the C-centre in silicon can realise an optically readable quantum register in the L-band wavelength region where the transmission losses in commercial optical fibres are minimal.Our in-depth theoretical characterisation confirms the assignment of the C-centre to the carbon-oxygen interstitial pair defect.We further explore its magneto-optical properties,such as hyperfine and spin-orbit coupling constants from first principles calculations,which are crucial for tight control of the quantum states of the triplet electron spin.Based on this data,we set up quantum optics protocols to initialise and read out the quantum states of the electron spin,and realise a quantum memory by transferring quantum information from the electron spin to proximate ^(29)Si nuclear spins.Our findings establish an optically readable long-living quantum memory in silicon where the scalability of qubits may be achieved by CMOS-compatible technology. | Péter Udvarhelyi Anton Pershin Péter Deák Adam Gali | 2022 | npj Computational Materials2022，，1： | 0 |
| 11 | A planar defect spin sensor in a two-dimensional material susceptible to strain and electric fields显示文摘The boron-vacancy spin defect(V_(B)^(-))in hexagonal boron nitride(hBN)has a great potential as a quantum sensor in a two-dimensional material that can directly probe various external perturbations in atomic-scale proximity to the quantum sensing layer.Here,we apply first-principles calculations to determine the coupling of the VB electronic spin to strain and electric fields.Our work unravels the interplay between local piezoelectric and elastic effects contributing to the final response to the electric fields.The theoretical predictions are then used to analyse optically detected magnetic resonance(ODMR)spectra recorded on hBN crystals containing different densities of V_(B)^(-) centres.We prove that the orthorhombic zero-field splitting parameter results from local electric fields produced by surrounding charge defects.This work paves the way towards applications of V_(B)^(-) centres for quantitative electric field imaging and quantum sensing under pressure. | Péter Udvarhelyi Tristan Clua-Provost Alrik Durand Jiahan Li James H.Edgar Bernard Gil Guillaume Cassabois Vincent Jacques Adam Gali | 2023 | npj Computational Materials2023，，1： | 0 |
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