Electronic and transport properties of the Mn-doped topological insulator<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Bi</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>Te</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>: A first-principles study

Carva, Karel; Kudrnovský, J.; Máca, F.; Drchal, V.; Turek, I.; Baláž, Pavel; Tkáč, V.; Holý, V.; Sechovský, V.; Honolka, Jan

doi:10.1103/physrevb.93.214409

Cited by 16 publications

(20 citation statements)

References 51 publications

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“…This assumption is supported by synchrotron experiments which show that Mn is not metallic in Bi

and thus does not segregate there [ 54 ]. The influence of the magnetic defects on the crystal structure is reflected by local lattice relaxation similar to the previous bulk calculation of Bi

and Bi

[ 17 , 30 ]. According to supercell calculations [ 30 ], we have modified and used the Wigner–Seitz radii locally while the total volume of Bi-sublattice is retained.…”

Section: Methodssupporting

confidence: 64%

“…[ 30 ] and the Supplementary of Ref. [ 17 ]. Small changes which stem from the presence of the intrinsic Se

defects are neglected in correspondence to our previous work [ 30 ].…”

Section: Methodsmentioning

confidence: 99%

“…Besides, native defects occur there, naturally. Their presence is hardly controllable and they might have a significant impact on physical properties [ 17 , 18 ] as well. There could exist several kinds of native defects depending on the actual compound and the growth process.…”

Section: Introductionmentioning

confidence: 99%

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Twin Domain Structure in Magnetically Doped Bi2Se3 Topological Insulator

et al. 2020

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Twin domains are naturally present in the topological insulator Bi2Se3 and strongly affect its properties. While studies of their behavior in an otherwise ideal Bi2Se3 structure exist, little is known about their possible interaction with other defects. Extra information is needed, especially for the case of an artificial perturbation of topological insulator states by magnetic doping, which has attracted a lot of attention recently. Employing ab initio calculations based on a layered Green’s function formalism, we study the interaction between twin planes in Bi2Se3. We show the influence of various magnetic and nonmagnetic chemical defects on the twin plane formation energy and discuss the related modification of their distribution. Furthermore, we examine the change of the dopants’ magnetic properties at sites in the vicinity of a twin plane, and the dopants’ preference to occupy such sites. Our results suggest that twin planes repel each other at least over a vertical distance of 3–4 nm. However, in the presence of magnetic Mn or Fe defects, a close twin plane placement is preferred. Furthermore, calculated twin plane formation energies indicate that in this situation their formation becomes suppressed. Finally, we discuss the influence of twin planes on the surface band gap.

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“…This assumption is supported by synchrotron experiments which show that Mn is not metallic in Bi

and thus does not segregate there [ 54 ]. The influence of the magnetic defects on the crystal structure is reflected by local lattice relaxation similar to the previous bulk calculation of Bi

and Bi

[ 17 , 30 ]. According to supercell calculations [ 30 ], we have modified and used the Wigner–Seitz radii locally while the total volume of Bi-sublattice is retained.…”

Section: Methodssupporting

confidence: 64%

“…[ 30 ] and the Supplementary of Ref. [ 17 ]. Small changes which stem from the presence of the intrinsic Se

defects are neglected in correspondence to our previous work [ 30 ].…”

Section: Methodsmentioning

confidence: 99%

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Twin Domain Structure in Magnetically Doped Bi2Se3 Topological Insulator

et al. 2020

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“…Recent zero-temperature calculations (with only static structural disorder) of electron transport within the TB-LMTO-CPA theory give a good agreement with experimental data , e.g., for residual resistivity of partially ordered L1 0 FePt alloys 13 , stoichiometric Heusler alloys 14 , Mn-doped Bi 2 Te 3 15 , antiferromagnetic (AFM) CuMnAs 16 , for the sign of the anisotropic magnetoresistance in NiMnSb 4 , and the magnitude of the anisotropic magnetoresistance in AFM Mn 2 Au alloys 17 . Several of us have employed the relativistic variant of the TB-LMTO CPA-AAM to investigate an influence of high-temperature magnetic disorder on electrical resistivity in NiMnSb 18 , the temperature-dependent electrical resistivity and the AHC in Ni a Ni-alloys 19 , and the spin-resolved (SR) conductivities of the Cu-Ni alloys 20 at nonzero temperature; also justification of using the scalar-relativistic approximation for describing temperature-dependent electrical resistivity was demonstrated 21 .…”

Section: Introductionsupporting

confidence: 57%

Temperature-dependent resistivity and anomalous Hall effect in NiMnSb from first principles

et al. 2019

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We present implementation of the alloy analogy model within fully relativistic density functional theory with the coherent potential approximation for a treatment of nonzero temperatures. We calculate contributions of phonons and magnetic and chemical disorder to the temperature dependent resistivity, anomalous Hall conductivity (AHC), and spin-resolved conductivity in ferromagnetic half-Heusler NiMnSb. Our electrical transport calculations with combined scattering effects agree well with experimental literature for Ni-rich NiMnSb with 1 to 2 % Ni-impurities on Mn-sublattice. The calculated AHC is dominated by the Fermi surface term in the Kubo-Bastin formula. Moreover, the AHC as a function of longitudinal conductivity consists of two linear parts in the Ni-rich alloy, while it is non-monotonic for Mn impurities. We obtain the spin polarization of the electrical current P > 90% at room temperature and we show that P may be tuned by a chemical composition. The presented results demonstrate the applicability of efficient first principle scheme to calculate temperature dependence of linear transport coefficient in multisublattice bulk magnetic alloys.

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“…where ω P represents the plasmon frequency of 1.35 THz, which served as a free parameter to fit the calculated results to the experimentally obtained data. To calculate the reflection spectrum from the three conductivity channels, the frequency dependent permittivity ε is calculated via [50] i f S f…”

Section: Resultsmentioning

confidence: 99%

Interface‐Dominated Topological Transport in Nanograined Bulk Bi₂Te₃

Izadi

Han

Salloum

et al. 2021

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3D TIs feature a bulk band gap of a conventional semiconductor and topological surface states on all crystal facets. [3] Electrons on these topological surface states are robust with respect to localization. [4] Even with strong disorder on the atomic scale, these electrons do not backscatter between states of opposite momentum and opposite spin. [5] This confers the high mobility of the electrons occupying these surface states. Such electrons also penetrate energetic barriers caused by materials imperfections and atomic steps at the surfaces. [4] These unique electronic properties propel visions of potential applications in quantum computing and spintronics. [6] Tetradymite-type bismuth telluride, Bi 2 Te 3 , is a famous representative of 3D TIs. However, its defect chemistry is rather complex. For instance, slight changes in the material stoichiometry defined by anti-site defects [7] and disorders [8] determine the dominant carrier transport mechanism. The n-type semiconducting behavior can be attributed to naturally occurring Te-vacancies that donate two electrons each. Additionally, anti-site defects of Te-atoms on Bi-lattice sites lead to intrinsic n-type doping of these materials. [9] According to a density functional theory 3D topological insulators (TI) host surface carriers with extremely high mobility. However, their transport properties are typically dominated by bulk carriers that outnumber the surface carriers by orders of magnitude. A strategy is herein presented to overcome the problem of bulk carrier domination by using 3D TI nanoparticles, which are compacted by hot pressing to macroscopic nanograined bulk samples. Bi 2 Te 3 nanoparticles well known for their excellent thermoelectric and 3D TI properties serve as the model system.As key enabler for this approach, a specific synthesis is applied that creates nanoparticles with a low level of impurities and surface contamination. The compacted nanograined bulk contains a high number of interfaces and grain boundaries. Here it is shown that these samples exhibit metallic-like electrical transport properties and a distinct weak antilocalization. A downward trend in the electrical resistivity at temperatures below 5 K is attributed to an increase in the coherence length by applying the Hikami-Larkin-Nagaoka model. THz time-domain spectroscopy reveals a dominance of the surface transport at low frequencies with a mobility of above 10 3 cm 2 V −1 s −1 even at room temperature. These findings clearly demonstrate that nanograined bulk Bi 2 Te 3 features surface carrier properties that are of importance for technical applications.

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Electronic and transport properties of the Mn-doped topological insulatorBi2Te3: A first-principles study

Cited by 16 publications

References 51 publications

Twin Domain Structure in Magnetically Doped Bi2Se3 Topological Insulator

Twin Domain Structure in Magnetically Doped Bi2Se3 Topological Insulator

Temperature-dependent resistivity and anomalous Hall effect in NiMnSb from first principles

Interface‐Dominated Topological Transport in Nanograined Bulk Bi₂Te₃

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Electronic and transport properties of the Mn-doped topological insulatorBi2Te3: A first-principles study

Cited by 16 publications

References 51 publications

Twin Domain Structure in Magnetically Doped Bi2Se3 Topological Insulator

Twin Domain Structure in Magnetically Doped Bi2Se3 Topological Insulator

Temperature-dependent resistivity and anomalous Hall effect in NiMnSb from first principles

Interface‐Dominated Topological Transport in Nanograined Bulk Bi2Te3

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Product

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Interface‐Dominated Topological Transport in Nanograined Bulk Bi₂Te₃