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Interplay between Mn-acceptor state and Dirac surface states in Mn-doped Bi2Se3 topological insulator
Linnaeus University, Faculty of Technology, Department of Physics and Electrical Engineering.
Linnaeus University, Faculty of Technology, Department of Physics and Electrical Engineering.ORCID iD: 0000-0002-7831-7214
Linnaeus University, Faculty of Technology, Department of Physics and Electrical Engineering.
Linnaeus University, Faculty of Technology, Department of Physics and Electrical Engineering.ORCID iD: 0000-0003-4489-7561
2014 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 90, p. Article ID: 195441-Article in journal (Refereed) Published
##### Abstract [en]

We investigate the properties of a single substitutional Mn impurity and its associated acceptor state on the (111) surface of Bi$_2$Se$_3$ topological insulator. Combining \textit{ab initio} calculations with microscopic tight-binding modeling, we identify the effects of inversion-symmetry and time-reversal-symmetry breaking on the electronic states in the vicinity of the Dirac point. In agreement with experiments, we find evidence that the Mn ion is in ${+2}$ valence state and introduces an acceptor in the bulk band gap. The Mn-acceptor has predominantly $p$--character, and is localized mainly around the Mn impurity and its nearest-neighbor Se atoms. Its electronic structure and spin-polarization are determined by the hybridization between the Mn $d$--levels and the $p$--levels of surrounding Se atoms, which is strongly affected by electronic correlations at the Mn site. The opening of the gap at the Dirac point depends crucially on the quasi-resonant coupling and the strong real-space overlap between the spin-chiral surface states and the mid-gap spin-polarized Mn-acceptor states.

##### Place, publisher, year, edition, pages
2014. Vol. 90, p. Article ID: 195441-
##### National Category
Condensed Matter Physics
##### Research subject
Physics, Condensed Matter Physics
##### Identifiers
ISI: 000345538500008Scopus ID: 2-s2.0-84918831696OAI: oai:DiVA.org:lnu-31785DiVA, id: diva2:691924
Available from: 2014-01-29 Created: 2014-01-29 Last updated: 2017-12-06Bibliographically approved
##### In thesis
1. Magnetic solotronics near the surface of a semiconductor and a topological insulator
Open this publication in new window or tab >>Magnetic solotronics near the surface of a semiconductor and a topological insulator
2015 (English)Doctoral thesis, comprehensive summary (Other academic)
##### Abstract [en]

Technology where a solitary dopant acts as the active component of an opto-electronic device is an emerging  field known as solotronics, and bears the promise to revolutionize the way in which information is stored, processed and transmitted. Magnetic doped semiconductors and in particular (Ga, Mn)As, the archetype of dilute magnetic semiconductors, and topological insulators (TIs), a new phase of quantum matter with unconventional characteristics, are two classes of quantum materials that have the potential to advance spin-electronics technology. The quest to understand and control, at the atomic level, how a few magnetic atoms precisely positioned in a complex environment respond to external stimuli, is the red thread that connects these two quantum materials in the research presented here.

The goal of the thesis is in part to elucidate the properties of transition metal (TM) impurities near the surface of GaAs semiconductors with focus on their response to local magnetic and electric fields, as well as to investigate the real-time dynamics of their localized spins. Our theoretical analysis, based on density functional theory (DFT) and using tight-binding (TB) models, addresses the mid-gap electronic structure, the local density of states (LDOS) and the magnetic anisotropy energy of individual Mn and Fe impurities near the (110) surface of GaAs. We investigate the effect of a magnetic field on the Mn acceptor LDOS measured in cross-sectional scanning tunneling microscopy, and provide an explanation of why the experimental LDOS images depend weakly on the field direction despite the strongly anisotropic nature of the Mn acceptor wavefunction. We also investigate the effects of a local electrostatic field generated by nearby charged As vacancies, on individual and pairs of ferromagnetically coupled magnetic dopants near the surface of GaAs, providing a means to control electrically the exchange interaction of Mn pairs. Finally, using the mixed quantum-classical scheme for spin dynamics, we calculate explicitly the time evolution of the Mn spin and its bound acceptor, and analyze the dynamic interaction between pairs of ferromagnetically coupled magnetic impurities in a nanoscaled semiconductor.

The second part of the thesis deals with the theoretical investigation of a single substitutional Mn impurity and its associated acceptor state on the (111) surface of Bi2Se3 TI, using an approach that combines DFT and TB calculations. Our analysis clarifies the crucial role played by the spatial overlap and the quasi-resonant coupling between the Mn-acceptor and the topological surface states inside the Bi2Se3 band gap, in the opening of a gap at the Dirac point. Strong electronic correlations are also found to contribute significantly to the mechanism leading to the gap, since they control the hybridization between the p orbitals of nearest-neighbor Se atoms and the acceptor spin-polarization. Our results explain the effects of inversion-symmetry and time-reversal symmetry breaking on the electronic states in the vicinity of the Dirac point, and contribute to clarifying the origin of surface-ferromagnetism in TIs. The promising potential of magnetic-doped TIs accentuates the importance of our contribution to the understanding of the interplay between magnetic order and topological protected surface states.

##### Place, publisher, year, edition, pages
Linnaeus University Press, 2015. p. 251
##### Series
Linnaeus University Dissertations ; 211/2015
##### Keywords
Magnetic solotronics, Transition metal dopants, Dilute magnetism in semiconductors and topological insulators, Atomistic tight-binding models, DFT, Spin dynamics, Magnetic anisotropy, Scanning tunneling microscope.
##### National Category
Condensed Matter Physics
##### Research subject
Physics, Condensed Matter Physics
##### Identifiers
urn:nbn:se:lnu:diva-40398 (URN)978-91-87925-49-8 (ISBN)
##### Public defence
2015-03-27, Ny227, Kalmar Nyckel, Kalmar, 13:00 (English)
##### Supervisors
Available from: 2015-02-25 Created: 2015-02-25 Last updated: 2016-11-01Bibliographically approved

#### Open Access in DiVA

No full text in DiVA

#### Authority records BETA

Mahani, Mohammad RezaPertsova, AnnaIslam, FhokrulCanali, Carlo M.

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Mahani, Mohammad RezaPertsova, AnnaIslam, FhokrulCanali, Carlo M.
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Physical Review B. Condensed Matter and Materials Physics
##### On the subject
Condensed Matter Physics

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Cite
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