Fe dopant in ZnO: 2+ versus 3+ valency and ion-carrier 
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 exchange interaction

Papierska, J.; Ciechan, A.; Bogusławski, P.; Boshta, M.; Gomaa, M.M.; Chikoidze, E.; Dumont, Y.; Drabińska, Aneta; Przybylińska, H.; Gardias, Anita; Szczytko, Jacek; Twardowski, A.; Tokarczyk, Mateusz; Kowalski, G.; Witkowski, B.S.; Sawicki, Krzysztof; Pacuski, W.; Nawrocki, M.; Suffczyński, J.

doi:10.1103/physrevb.94.224414

Cited by 20 publications

(23 citation statements)

References 105 publications

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“…Moreover, the spin-orbit splitting of the VBM in ZnO is about 10 meV, i.e., it is very small compared to the spin splittings of the order of 1 eV characterizing heavier atoms and semiconductors such as InSb, CdTe or PbTe. The smallness of the spin-orbit coupling in ZnO:TM justifies its neglect both in our [17][18][19] and in the previous ab initio calculations 25,26 .…”

Section: Methods Of Calculationssupporting

confidence: 57%

“…2 a. In particular, the AFM coupling can be expected for Fe, which typically assumes the Fe 3+ charge state 18 .…”

Section: Discussionmentioning

confidence: 99%

“…The used U corrections for 3d(TM) electrons are: U(Ti) = 2.0 eV, U(V) = 2.0 eV, U(Cr) = 2.0 eV, U(Mn) = 1.5 eV, U(Fe) = 4.0 eV, U(Co) = 3.0 eV, U(Ni) = 3.0 eV, and U(Cu) = 2.0 eV. For Mn, Fe, Co and Cu they were optimized by a careful fitting to the experimental energies of both intra-center and ionization optical transitions [17][18][19]60 . For other TM dopants, the U corrections are taken to be 2-3 eV, as suggested in the literature 25,26 .…”

Section: Methods Of Calculationsmentioning

confidence: 99%

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

Ciechan

Bogusławski

2021

Sci Rep

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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 .

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Section: Methods Of Calculationssupporting

confidence: 57%

“…2 a. In particular, the AFM coupling can be expected for Fe, which typically assumes the Fe 3+ charge state 18 .…”

Section: Discussionmentioning

confidence: 99%

Section: Methods Of Calculationsmentioning

confidence: 99%

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

Ciechan

Bogusławski

2021

Sci Rep

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“…In the leading order, the resulting magnetic anisotropy can be described by the term of DS 2 z , where z corresponds to the QD growth axis. The value of D parameter is relatively small (∼ µeV) for isoelectronic Mn 2+ ion [11][12][13][14] and a few orders of magnitude larger for the ions with a non-zero orbital momentum [2,[20][21][22]25]. As such, in case of the ions like Fe 2+ or Cr 2+ only the subspace of some lowest-energy |S z | ion states is available at low temperatures.…”

mentioning

confidence: 99%

Fine structure of an exciton coupled to a single Fe2+ ion in a CdSe/ZnSe quantum dot

et al. 2017

Self Cite

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We present a polarization-resolved photoluminescence study of the exchange interaction effects in a prototype system consisting of an individual Fe 2+ ion and a single neutral exciton confined in a CdSe/ZnSe quantum dot. Maximal possible number of eight fully linearly-polarized lines in the bright exciton emission spectrum is observed, evidencing complete degeneracy lifting in the investigated system. We discuss conditions required for such a scenario to take place: anisotropy of the electron-hole interaction and the zero-field splitting of the Fe 2+ ion spin states. Neglecting of either of these components is shown to restore partial degeneracy of the transitions, making the excitonic spectrum similar to those previously reported for all other systems of quantum dots with single magnetic dopants.

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“…On the aspect of electronic band structure of b-(Al x Ga 1Àx ) 2 O 3 , both GGA and HSE calculations were performed in terms of first principles, which has been widely employed to predict a variety of electronic, optical, and magnetic properties of polycrystalline oxide semiconductors. [24][25][26][27][28] The specific electronic band structures of the alloy films with composition of x ¼ 0 and x ¼ 0.5 are shown in Figs. 3(a) and 3(b), respectively.…”

mentioning

confidence: 99%

Identification and modulation of electronic band structures of single-phase β-(AlxGa1−x)2O3 alloys grown by laser molecular beam epitaxy

Chen

et al. 2018

Applied Physics Letters

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Fe dopant in ZnO: 2+ versus 3+ valency and ion-carrier s,p−d exchange interaction

Cited by 20 publications

References 105 publications

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

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

Fine structure of an exciton coupled to a single Fe2+ ion in a CdSe/ZnSe quantum dot

Identification and modulation of electronic band structures of single-phase β-(AlxGa1−x)2O3 alloys grown by laser molecular beam epitaxy

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