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Spin–spin interactions in defects in solids from mixed all-electron and pseudopotential first-principles calculations

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npj Computational Materials 2021年第1期7卷 1108-1115页

作者： Krishnendu Ghosh He Ma mykyta onizhuk Vikram Gavini Giulia Galli Department of Mechanical Engineering University of MichiganAnn ArborMIUSA Pritzker School of Molecular Engineering University of ChicagoChicagoILUSA Department of Chemistry University of ChicagoChicagoILUSA Department of Materials Science and Engineering University of MichiganAnn ArborMIUSA Materials Science Division Argonne National LaboratoryLemontILUSA

Understanding the quantum dynamics of spin defects and their coherence properties requires an accurate modeling of spinspin interaction in solids and molecules,for example by using spin Hamiltonians with parameters obtained from first principles *** present a real-space approach based on density functional theory for the calculation of spin-Hamiltonian parameters,where only selected atoms are treated at the all-electron level,while the rest of the system is described with the pseudopotential *** approach permits calculations for systems containing more than 1000 atoms,as demonstrated for defects in diamond and silicon *** show that only a small number of atoms surrounding the defect needs to be treated at the all-electron level,in order to obtain an overall all-electron accuracy for hyperfine and zero-field splitting *** also present results for coherence times,computed with the cluster correlation expansion method,highlighting the importance of accurate spin-Hamiltonian parameters for quantitative predictions of spin dynamics.

关键词： dynamics solids Hamiltonian

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Author Correction:Spin–spin interactions in defects in solids from mixed all-electron and pseudopotential first-principles calculations

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npj Computational Materials 2021年第1期7卷 1143-1143页

作者： Krishnendu Ghosh He Ma mykyta onizhuk Vikram Gavini Giulia Galli Department of Mechanical Engineering University of Michigan Ann Arbor MI USA Pritzker School of Molecular Engineering University of Chicago Chicago IL USA Department of Chemistry University of Chicago Chicago IL USA Materials Science Division Argonne National Laboratory Lemont IL USA Department of Materials Science and Engineering University of Michigan Ann Arbor MI USA

The original version of this Article contained an error in Fig.2,in which the colour coding of the legend,depicting the data for‘PWPAW’and‘FE-AE’,is *** has been corrected in both the PDF and HTML versions of the ... 详细信息

关键词： HTML solids principles

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