Theory of the sp–d coupling of transition metal impurities with free carriers in ZnO

Abstract The $$s,p{-}d$$ s , p - d exchange coupling between the spins of band carriers and of transition metal (TM) dopants ranging from Ti to Cu in ZnO is studied within the density functional theory. The $$+U$$ + U corrections are included to reproduce the experimental ZnO band gap and the dopant...

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Autores principales:	Anna Ciechan, Piotr Bogusławski
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/ca7fb163d5434c7e8d90f774cfab10a5
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spelling	oai:doaj.org-article:ca7fb163d5434c7e8d90f774cfab10a52021-12-02T14:21:59ZTheory of the sp–d coupling of transition metal impurities with free carriers in ZnO10.1038/s41598-021-83258-12045-2322https://doaj.org/article/ca7fb163d5434c7e8d90f774cfab10a52021-02-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-83258-1https://doaj.org/toc/2045-2322Abstract The $$s,p{-}d$$ s , p - d exchange coupling between the spins of band carriers and of transition metal (TM) dopants ranging from Ti to Cu in ZnO is studied within the density functional theory. The $$+U$$ + U corrections are included to reproduce the experimental ZnO band gap and the dopant levels. The p–d coupling reveals unexpectedly complex features. In particular, (i) the p–d coupling constants $$N_0\beta$$ N 0 β vary about 10 times when going from V to Ni, (ii) not only the value but also the sign of $$N_0\beta$$ N 0 β depends on the charge state of the dopant, (iii) the p–d coupling with the heavy holes and the light holes is not the same; in the case of Fe, Co and Ni, $$N_0\beta$$ N 0 β s for the two subbands can differ twice, and for Cu the opposite sign of the coupling is found for light and heavy holes. The main features of the p–d coupling are determined by the p–d hybridization between the d(TM) and p(O) orbitals. In contrast, the s–d coupling constant $$N_0\alpha$$ N 0 α is almost the same for all TM ions, and does not depend on the charge state of the dopant. The TM-induced spin polarization of the p(O) orbitals contributes to the s–d coupling, enhancing $$N_0\alpha$$ N 0 α .Anna CiechanPiotr BogusławskiNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-11 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Anna Ciechan Piotr Bogusławski Theory of the sp–d coupling of transition metal impurities with free carriers in ZnO
description	Abstract The $$s,p{-}d$$ s , p - d exchange coupling between the spins of band carriers and of transition metal (TM) dopants ranging from Ti to Cu in ZnO is studied within the density functional theory. The $$+U$$ + U corrections are included to reproduce the experimental ZnO band gap and the dopant levels. The p–d coupling reveals unexpectedly complex features. In particular, (i) the p–d coupling constants $$N_0\beta$$ N 0 β vary about 10 times when going from V to Ni, (ii) not only the value but also the sign of $$N_0\beta$$ N 0 β depends on the charge state of the dopant, (iii) the p–d coupling with the heavy holes and the light holes is not the same; in the case of Fe, Co and Ni, $$N_0\beta$$ N 0 β s for the two subbands can differ twice, and for Cu the opposite sign of the coupling is found for light and heavy holes. The main features of the p–d coupling are determined by the p–d hybridization between the d(TM) and p(O) orbitals. In contrast, the s–d coupling constant $$N_0\alpha$$ N 0 α is almost the same for all TM ions, and does not depend on the charge state of the dopant. The TM-induced spin polarization of the p(O) orbitals contributes to the s–d coupling, enhancing $$N_0\alpha$$ N 0 α .
format	article
author	Anna Ciechan Piotr Bogusławski
author_facet	Anna Ciechan Piotr Bogusławski
author_sort	Anna Ciechan
title	Theory of the sp–d coupling of transition metal impurities with free carriers in ZnO
title_short	Theory of the sp–d coupling of transition metal impurities with free carriers in ZnO
title_full	Theory of the sp–d coupling of transition metal impurities with free carriers in ZnO
title_fullStr	Theory of the sp–d coupling of transition metal impurities with free carriers in ZnO
title_full_unstemmed	Theory of the sp–d coupling of transition metal impurities with free carriers in ZnO
title_sort	theory of the sp–d coupling of transition metal impurities with free carriers in zno
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/ca7fb163d5434c7e8d90f774cfab10a5
work_keys_str_mv	AT annaciechan theoryofthespdcouplingoftransitionmetalimpuritieswithfreecarriersinzno AT piotrbogusławski theoryofthespdcouplingoftransitionmetalimpuritieswithfreecarriersinzno
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Theory of the sp–d coupling of transition metal impurities with free carriers in ZnO

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