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

npj Computational Materials 2018年第1期4卷 32-44页

作者： viktor ivády Igor A.Abrikosov Adam Gali Department of Physics Chemistry and BiologyLinköping UniversitySE-58183 LinköpingSweden Wigner Research Centre for Physics Hungarian Academy of SciencesPO Box 49Budapest H-1525Hungary Materials Modeling and Development Laboratory National University of Science and Technology‘MISIS’119049 MoscowRussia Department of Atomic Physics Budapest University of Technology and EconomicsBudafokiút 8Budapest H-1111Hungary

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 ***,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 *** principles calculations play an important role in point defect research,since they provide a direct,extended insight into the formation of the defect *** the last decades,considerable efforts have been made to calculate spin-dependent properties of point defects from first *** developed methods have already demonstrated their essential role in quantitative understanding of the physics and application of point defect ***,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 *** pay attention to the advantages and limitations of the methodological solutions and highlight additional developments that are expected in the near ***,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.

关键词： defect quantities principles

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Dipolar spin relaxation of divacancy qubits in silicon carbide

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npj Computational Materials 2021年第1期7卷 1974-1984页

作者： Oscar Bulancea-Lindvall Nguyen T.Son Igor A.Abrikosov viktor ivády Department of Physics Chemistry and BiologyLinköping UniversitySE-58183 LinköpingSweden Wigner Research Centre for Physics Hungarian Academy of SciencesPO Box 49H-1525 BudapestHungary Max-Planck-Institut für Physik komplexer Systeme Nöthnitzer Straße 38D-01187 DresdenGermany

Divacancy spins implement qubits with outstanding characteristics and capabilities in an industrial semiconductor host On the other hand,there are still numerous open questions about the physics of these important defects,for instance,spin relaxation has not been thoroughly studied ***,we carry out a theoretical study on environmental spin-induced spin relaxation processes of divacancy qubits in the 4H polytype of silicon carbide(4H-SiC).We reveal all the relevant magnetic field values where the longitudinal spin relaxation time T,drops resonantly due to the coupling to either nuclear spins or electron *** quantitatively analyze the dependence of the T,time on the concentration of point defect spins and the applied magnetic field and provide ananalytical *** demonstrate that dipolar spin relaxation plays a significant role both in as-grown and ion-implanted samples and it often limits the coherence time of divacancy qubits in 4H-SiC.

关键词： relaxation vacancy resonant

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Stone–Wales defects in hexagonal boron nitride as ultraviolet emitters

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npj Computational Materials 2020年第1期6卷 169-175页

作者： Hanen Hamdi GergőThiering Zoltán Bodrog viktor ivády Adam Gali Wigner Research Centre for Physics P.O.Box 49Budapest 1525Hungary Department of Physics Chemistry and BiologyLinköping UniversityLinköping SE-58183Sweden Budapest University of Technology and Economics Budafokiút 8.Budapest 1111Hungary

Many quantum emitters have been measured close or near the grain boundaries of the two-dimensional hexagonal boron nitride where various Stone–Wales defects *** 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 *** 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 *** results may introduce a paradigm shift in the identification of fluorescent centres in this material.

关键词： Wales boron hexagonal

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Symmetric carbon tetramers forming spin qubits in hexagonal boron nitride

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npj Computational Materials 2023年第1期9卷 407-416页

作者： Zsolt Benedek Rohit Babar Ádám Ganyecz Tibor Szilvási Örs Legeza Gergely Barcza viktor ivády Strongly Correlated Systems Lendület Research Group Wigner Research Centre for PhysicsPO Box 49H-1525 BudapestHungary MTA-ELTE Lendület“Momentum”NewQubit Research Group Pázmány PéterSétány 1/A1117 BudapestHungary Department of Chemical and Biological Engineering The University of AlabamaTuscaloosaAL 35487USA Institute for Advanced Study Technical University of MunichLichtenbergstrasse 2a85748 GarchingGermany Department of Physics of Complex Systems Eötvös Loránd UniversityEgyetem tér 1-3H-1053 BudapestHungary Department of Physics Chemistry and BiologyLinköping UniversitySE-58183 LinköpingSweden

Point defect quantum bits in semiconductors have the potential to revolutionize sensing at atomic ***,vacancy-related defects are at the forefront of high spatial resolution and low-dimensional *** the other hand,it is expected that impurity-related defect structures may give rise to new features that could further advance quantum sensing in low ***,we study the symmetric carbon tetramer clusters in hexagonal boron nitride and propose them as spin qubits for *** utilize periodic-DFT and quantum chemistry approaches to reliably and accurately predict the electronic,optical,and spin properties of the studied *** show that the nitrogen-centered symmetric carbon tetramer gives rise to spin state-dependent optical signals with strain-sensitive intersystem crossing ***,the weak hyperfine coupling of the defect to their spin environments results in a reduced electron spin resonance linewidth that can enhance sensitivity.

关键词： hexagonal boron quantum

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Ab initio theory of the negatively charged boron vacancy qubit in hexagonal boron nitride

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npj Computational Materials 2020年第1期6卷 1332-1337页

作者： viktor ivády Gergely Barcza GergőThiering Song Li Hanen Hamdi Jyh-Pin Chou Örs Legeza Adam Gali Wigner Research Centre for Physics PO Box 49Budapest 1525Hungary Department of Physics Chemistry and BiologyLinköping University58183 LinköpingSweden J.HeyrovskýInstitute of Physical Chemistry Academy of Sciences of the Czech RepublicDolejškova 318223 Prague 8Czech Republic Department of Mechanical Engineering City University of Hong KongKowloon TongHong KongChina Department of Atomic Physics Budapest University of Technology and EconomicsBudafokiút 8.Budapest 1111Hungary

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 ***,we report ab initio analysis of the correlated electronic structure of this center by density matrix renormalization group and Kohn-Sham density functional theory *** 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 *** findings pave the way toward advancing the identification and characterization of room temperature quantum bits in two-dimensional solids.

关键词： boron hexagonal vacancy

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Evolutionary Trends of the Genus Ancyrogondolella(Conodonta)and Related Taxa in the Norian(Late Triassic)

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Journal of Earth Science 2021年第3期32卷 700-708页

作者： viktor Karadi Department of Palaeontology Eotvos Lorand UniversityBudapest 1117Hungary

The Norian represents the longest stage of the Triassic,nevertheless,its precise subdivision is an unresolved *** might be useful in the establishment of an accurate biozonation to avoid common scientific *** the Norian evolutionary trends and morphological changes of the Ancyrogondolella lineage(genus Ancyrogondolella and descendant genera Epigondolella,Orchardella and Mockina)is of key importance in this *** forward shifting of the pit and the posterior prolongation of the keel and the carina characterize the main trend that corresponds to the faunal turnover around the Lacian-Alaunian transition.A gradual decrease in overall element width and length can be observed from that time on,which couples with a decrease in the length of the free blade and an increase in the height of the anterior platform *** presence of secondary carinae is characteristic for the mid-Lacian 1 to Alaunian 1,but their development shows no trends and has no taxonomic *** specimens of the Lacian generally have an arched lower profile,whereas in the Alaunian and Sevatian the lower profile is dominantly stepped or *** thorough documentation of the Tethyan assemblages is needed for any detailed taxonomic and paleobiogeographic comparisons with other regions.

关键词： conodonts evolution Ancyrogondolella Late Triassic Norian Lacian Alaunian Sevatian

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Disentangling the Hippocampal Projectome

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Neuroscience Bulletin 2024年第10期40卷 1593-1596页

作者： viktor Varga Subcortical Modulation Research Group HUN-REN Institute of Experimental MedicineBudapest 1083Hungary

If someone asked which brain region results in the most hits in a Pubmed search,the hippocampus would come out as a clear *** has been known as the epicenter of the brain's memory system since the seminal paper by William Beecher Scoville and Brenda Milner[1].The discovery of place cells gave birth to the still dominant view of the hippocampus as the locus of the cognitive map[2],an internal model that guides our actions and is based on experience and sculpted by the inner state of the *** turn,the regulation of emotional and related autonomic processes is also linked to the hippocampus[3].

关键词： emotional someone hippocampus

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Jetting-based bioprinting:process,dispense physics,and applications

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Bio-Design and Manufacturing 2024年第5期7卷 771-799页

作者： Wei Long Ng viktor Shkolnikov Singapore Centre for 3D Printing(SC3DP) School of Mechanical and Aerospace EngineeringNanyang Technological University(NTU)Singapore 639798Singapore HP Inc. Palo AltoCA 94304USA

Jetting-based bioprinting facilitates contactless drop-on-demand deposition of subnanoliter droplets at well-defined positions to control the spatial arrangement of cells,growth factors,drugs,and biomaterials in a highly automated layer-by-layer fabrication *** to its immense versatility,jetting-based bioprinting has been used for various applications,including tissue engineering and regenerative medicine,wound healing,and drug development.A lack of in-depth understanding exists in the processes that occur during jetting-based *** review paper will comprehensively discuss the physical considerations for bioinks and printing conditions used in jetting-based *** first present an overview of different jetting-based bioprinting techniques such as inkjet bioprinting,laser-induced forward transfer bioprinting,electrohydrodynamic jet bioprinting,acoustic bioprinting and microvalve ***,we provide an in-depth discussion of various considerations for bioink formulation relating to cell deposition,print chamber design,droplet formation and droplet ***,we highlight recent accomplishments in jetting-based *** present the advantages and challenges of each method,discuss considerations relating to cell viability and protein stability,and conclude by providing insights into future directions of jetting-based bioprinting.

关键词： 3D bioprinting Biofabrication Jetting-based Dispense physics Machine learning

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Desorption isotherms and isosteric heat of anaerobic fermentation residues

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Chinese Journal of Chemical Engineering 2019年第10期27卷 2510-2517页

作者： Tibor Poós viktor Szabó Department of Building Services and Process Engineering Faculty of Mechanical EngineeringBudapest University of Technology and EconomicsBertalan Lajos u.4-6H-1111 BudapestHungary

This paper presents the equilibrium desorption isotherms and the isosteric heat of sorption of a mixture containing mechanically dewatered fermentation residue(obtained from a blend of chicken,swine and cattle manure)used in biogas plants and corn spoiled silage in a ratio of 2:*** moisture desorption isotherms of the fermentation residue were determined at 32°C,40°C and 80°C and in the relative humidity range of 0.057/1 using static gravimetric *** equations were used to analyze the desorption data of Modified Henderson,Modified Halsey,Modified Oswin,Modified Chung–Pfost and Modified GAB *** constants of the model equations were calculated by non-linear regression *** Modified Henderson model fitted to the desorption isotherm data *** the proposed function,the final moisture content of the material can be determined as long as it can be dried in infinite time with the drying gas in the given *** isosteric heat of desorption was calculated by using the Modified Henderson model in the studied temperature range based on the Clausius–Clapeyron *** isosteric heat varied between 46 k J·mol-1 and 67 k J·mol-1 at moisture levels 1.91 b Xe<4.05 kgH2O·kgdP-1 for the material.

关键词： Desorption Equilibrium Model Measurement Isosteric heat

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Origin of Luminescent Centers and Edge States in Low-Dimensional Lead Halide Perovskites:Controversies,Challenges and Instructive Approaches

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Nano-Micro Letters 2019年第2期11卷 109-126页

作者： Jiming Bao viktor G.Hadjiev Department of Electrical and Computer Engineering University of HoustonHoustonTX 77204USA Department of Chemistry University of HoustonHoustonTX 77204USA Materials Science and Engineering University of HoustonHoustonTX 77204USA Texas Center for Superconductivity University of HoustonHoustonTX 77204USA Department of Mechanical Engineering University of HoustonHoustonTX 77204USA

With only a few deep-level defect states having a high formation energy and dominance of shallow carrier non-trapping defects,the defect-tolerant electronic and optical properties of lead halide perovskites have made them appealing materials for high-efficiency,low-cost,solar cells and light-emitting *** such,recent observations of apparently deep-level and highly luminescent states in low-dimensional perovskites have attracted enormous attention as well as intensive *** observed green emission in 2D CsPb2Br5 and 0 D Cs4PbBr6 poses an enigma over whether it is originated from intrinsic point defects or simply from highly luminescent CsPbBr3 nanocrystals embedded in the otherwise transparent wide band gap *** nature of deep-level edge emission in 2D Ruddlesden–Popper perovskites is also not well *** this mini review,the experimental evidences that support the opposing interpretations are analyzed,and challenges and root causes forthe controversy are *** in the current density functional theory approaches to modeling of properties and intrinsic point defects in lead halide perovskites are also *** experimental approaches are suggested to better correlate property with structure of a material and help resolve the *** and identification of the origin of luminescent centers will help design and engineer perovskites for wide device applications.

关键词： Low-dimensional perovskites Luminescent centers Edge states Cesium lead halides Deep-level states Ruddlesden–Popper perovskites

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