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

Abstract Understanding the quantum dynamics of spin defects and their coherence properties requires an accurate modeling of spin-spin interaction in solids and molecules, for example by using spin Hamiltonians with parameters obtained from first principles calculations. We present a real-space appro...

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Autores principales:	Krishnendu Ghosh, He Ma, Mykyta Onizhuk, Vikram Gavini, Giulia Galli
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/abd94666ee6347df980af47e4968085f
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spelling	oai:doaj.org-article:abd94666ee6347df980af47e4968085f2021-12-02T18:46:59ZSpin–spin interactions in defects in solids from mixed all-electron and pseudopotential first-principles calculations10.1038/s41524-021-00590-w2057-3960https://doaj.org/article/abd94666ee6347df980af47e4968085f2021-07-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00590-whttps://doaj.org/toc/2057-3960Abstract Understanding the quantum dynamics of spin defects and their coherence properties requires an accurate modeling of spin-spin interaction in solids and molecules, for example by using spin Hamiltonians with parameters obtained from first principles calculations. We 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 approximation. Our approach permits calculations for systems containing more than 1000 atoms, as demonstrated for defects in diamond and silicon carbide. We 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 tensors. We 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.Krishnendu GhoshHe MaMykyta OnizhukVikram GaviniGiulia GalliNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-8 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Krishnendu Ghosh He Ma Mykyta Onizhuk Vikram Gavini Giulia Galli Spin–spin interactions in defects in solids from mixed all-electron and pseudopotential first-principles calculations
description	Abstract Understanding the quantum dynamics of spin defects and their coherence properties requires an accurate modeling of spin-spin interaction in solids and molecules, for example by using spin Hamiltonians with parameters obtained from first principles calculations. We 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 approximation. Our approach permits calculations for systems containing more than 1000 atoms, as demonstrated for defects in diamond and silicon carbide. We 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 tensors. We 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.
format	article
author	Krishnendu Ghosh He Ma Mykyta Onizhuk Vikram Gavini Giulia Galli
author_facet	Krishnendu Ghosh He Ma Mykyta Onizhuk Vikram Gavini Giulia Galli
author_sort	Krishnendu Ghosh
title	Spin–spin interactions in defects in solids from mixed all-electron and pseudopotential first-principles calculations
title_short	Spin–spin interactions in defects in solids from mixed all-electron and pseudopotential first-principles calculations
title_full	Spin–spin interactions in defects in solids from mixed all-electron and pseudopotential first-principles calculations
title_fullStr	Spin–spin interactions in defects in solids from mixed all-electron and pseudopotential first-principles calculations
title_full_unstemmed	Spin–spin interactions in defects in solids from mixed all-electron and pseudopotential first-principles calculations
title_sort	spin–spin interactions in defects in solids from mixed all-electron and pseudopotential first-principles calculations
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/abd94666ee6347df980af47e4968085f
work_keys_str_mv	AT krishnendughosh spinspininteractionsindefectsinsolidsfrommixedallelectronandpseudopotentialfirstprinciplescalculations AT hema spinspininteractionsindefectsinsolidsfrommixedallelectronandpseudopotentialfirstprinciplescalculations AT mykytaonizhuk spinspininteractionsindefectsinsolidsfrommixedallelectronandpseudopotentialfirstprinciplescalculations AT vikramgavini spinspininteractionsindefectsinsolidsfrommixedallelectronandpseudopotentialfirstprinciplescalculations AT giuliagalli spinspininteractionsindefectsinsolidsfrommixedallelectronandpseudopotentialfirstprinciplescalculations
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Spin–spin interactions in defects in solids from mixed all-electron and pseudopotential first-principles calculations

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