Ab Initio Investigation of Structural, Electronic, and Magnetic Properties of Cr-Doped ZnS and ZnSe in Wurtzite Structure

Cheref, O.; Merabet, M.; Benalia, S.; Bettaher, N.; Rached, D.; Djoudi, L.

doi:10.1007/s10948-018-4731-7

Cited by 4 publications

(3 citation statements)

References 72 publications

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“…The total spin-up DOS exceeds the spin-down near the Fermi level, and in the lower and higher energy, these DOSs are almost symmetrical and weakly polarized. The majority spin band has a semimetallic nature due to the top of the valence band cutting the Fermi level with the existence of a gap between the valence and the conduction bands . The minority spin bands have a specific band gap in the vicinity of the Fermi level.…”

Section: Resultsmentioning

confidence: 99%

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Ab Initio and Experimental Insights on Structural, Electronic, Optical, and Magnetic Properties of Cr-Doped Bi₂Ti₂O₇

et al. 2019

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Combined ab initio and experimental study of Cr doping into bismuth titanate pyrochlore was carried out for the first time. Accurate firstprinciples density functional theory calculations were performed considering a Hubbard U correction (DFT+U) to account for on-site Coulomb interactions of the Cr 3d states. The possibility to synthesize a novel pyrochlore-type compound with a high dopant content Bi 1.5 Cr 0.5 Ti 2 O 7 (Bi site doping) in a fine powder state was shown via coprecipitation method, while the single-phase Bi 2 Ti 1.5 Cr 0.5 O 7 (Ti site doping) could not be obtained. Detailed descriptions of thermostability, structural, optoelectronic, and magnetic properties of Cr-doped pyrochlores in the fine (particles size 100− 300 nm) and "bulk" (1−50 μm) powder states are presented based on the well-matched results of theoretical and experimental investigations. According to the Rietveld refinement of the X-ray diffraction data, Bi 1.5 Cr 0.5 Ti 2 O 7 compound is an A-site deficient pyrochlore (Bi 1.38 Cr 0.30 )-(Ti 1.84 Cr 0.16 )O 6.44 with chromium distribution between both cationic sites. Metastability of fine powder Cr-containing pyrochlore phase was revealed during long-thermal annealing, while the bulk powder sample was stable up to its melting point 1230 °C. According to the study of electronic structure and optical properties, Cr-doped pyrochlores are wide-band semiconductors with light absorption in the range of 300−500 nm and perspective as photocatalytic active materials under visible light irradiation. Paramagnetic behavior with effective magnetic moment 3.92 μB (Bi 1.6 Cr 0.1 Ti 2 O 7−δ ) and 3.01 μB (Bi 1.5 Cr 0.5 Ti 2 O 7 ) was experimentally observed. All chromium in magnetically diluted pyrochlore Bi 1.6 Cr 0.1 Ti 2 O 7−δ exists in the form of Cr 3+ monomers, whereas in the more concentrated magnetic Bi 1.5 Cr 0.5 Ti 2 O 7 composition Cr 3+ -O-Cr 3+ dimers may also be present, with a fraction equal to 0.39. This investigation constitutes the first approach to the electronic, structural, optical, and magnetic properties of d-elements doped bismuth titanate pyrochlores from experimental and theoretical viewpoints, emphasizing the power of DFT+U to provide insights and to complement the experimental characterization of these new compounds.

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Section: Resultsmentioning

confidence: 99%

“…The majority spin band has a semimetallic nature due to the top of the valence band cutting the Fermi level with the existence of a gap between the valence and the conduction bands. 56 The minority spin bands have a specific band gap in the vicinity of the Fermi level.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

Ab Initio and Experimental Insights on Structural, Electronic, Optical, and Magnetic Properties of Cr-Doped Bi₂Ti₂O₇

et al. 2019

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“…[1,2] The development of Zn-based DMSs II-VI group shows magnificent properties, which have a huge opportunity to be applied in spintronics. [3][4][5][6] These materials have attracted a lot of attention as materials for spintronic applications [7][8][9][10][11][12] because of their half-metallic ferromagnetic (HMFM) behaviors at Curie temperatures higher than room temperature. [13][14][15] These properties were observed in V-, Cr-, and Mn-doped ZnO and ZnTe [16] also in V-, Cr-, and Fe-doped CdTe, [17][18][19] in Cd-and Mn-doped CdS, [20][21][22] and Mn-doped GaAs.…”

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confidence: 99%

High Curie Temperature and Half‐Metallic Ferromagnetism in ZnSe:Co,Ni with Wurtzite Structure: First‐Principles Study

Jafarova

Mamedov

Musayev

2022

Physica Status Solidi (b)

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Diluted magnetic semiconductors (DMSs) are known as semi-magnetic compounds in which a managed fraction of nonmagnetic cations are replaced by 3d transition metals (TMs). TM 2þ magnetic ions doped II-VI semiconductor compounds are counted as promising optoelectronic materials in the mid-IR region, low energy optical phonon cut-off, and large emission cross-sections. [1,2] The development of Zn-based DMSs II-VI group shows magnificent properties, which have a huge opportunity to be applied in spintronics. [3][4][5][6] These materials have attracted a lot of attention as materials for spintronic applications [7][8][9][10][11][12] because of their half-metallic ferromagnetic (HMFM) behaviors at Curie temperatures higher than room temperature. [13][14][15] These properties were observed in V-, Cr-, and Mn-doped ZnO and ZnTe [16] also in V-, Cr-, and Fe-doped CdTe, [17][18][19] in Cd-and Mn-doped CdS, [20][21][22] and Mn-doped GaAs. [23] In refs. [24][25][26][27][28][29][30][31][32], it was reported that Cr impurities in II-VI semiconductors make FM materials at room temperature.Zinc selenide, a semiconductor, can operate as a half-metallic compound and is a helpful material for optoelectronic and spintronic applications. Zinc selenide is a nonmagnetic material with a direct bandgap of 2.70 eV and has great potential for a diversity of optical and electro-optical devices, such as short wavelength lasers, blue-green laser diodes, pure green lightemitting diodes, microwave and terahertz devices, solar cells and tunable mid-IR laser sources. [33][34][35] TM-doped ZnSe has attracted great research interest as new productive device applicants. , the authors reported that ZnSe:TM was appropriate for applications in spintronics and middle-IR lasing. Sato et al. [26] have predicted high Curie temperatures for Cr-and V-doped zincblende ZnSe, Benstaali et al. [35] in ZnSe:Co, Mohamood et al. [42] in ZnSe:Ti, and Arifet et al. [43] in CdSe:Co reported half-metallic FM due to polarization of the spin in their theoretical study and suggested these are potential candidates for spintronic application, which are in agreement with current work.This work is dedicated to the study of the magnetism in ZnSe: Co and ZnSe:Ni by varying the impurity concentrations for the values x ¼ 12.5% and 6.25%. In the current work, the Curie temperatures are also estimated and obtained that Ni-doped ZnSe compounds are high room temperature materials.The same properties were predicted in current work for TM: ZnSe in the FM and antiferromagnetic (AFM) phases and may be suited as a reference for the FM II-VI DMSs in their alloys and heterostructures.

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First-principles calculations to investigate chromium doping effect on structural, elastic, electronic, magnetic and optical properties on the high matrix CaTe

Bencheikh,

Abdelli,

Meddour

et al. 2023

Opt Quant Electron

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Ab Initio Investigation of Structural, Electronic, and Magnetic Properties of Cr-Doped ZnS and ZnSe in Wurtzite Structure

Cited by 4 publications

References 72 publications

Ab Initio and Experimental Insights on Structural, Electronic, Optical, and Magnetic Properties of Cr-Doped Bi₂Ti₂O₇

Ab Initio and Experimental Insights on Structural, Electronic, Optical, and Magnetic Properties of Cr-Doped Bi₂Ti₂O₇

High Curie Temperature and Half‐Metallic Ferromagnetism in ZnSe:Co,Ni with Wurtzite Structure: First‐Principles Study

First-principles calculations to investigate chromium doping effect on structural, elastic, electronic, magnetic and optical properties on the high matrix CaTe

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Ab Initio Investigation of Structural, Electronic, and Magnetic Properties of Cr-Doped ZnS and ZnSe in Wurtzite Structure

Cited by 4 publications

References 72 publications

Ab Initio and Experimental Insights on Structural, Electronic, Optical, and Magnetic Properties of Cr-Doped Bi2Ti2O7

Ab Initio and Experimental Insights on Structural, Electronic, Optical, and Magnetic Properties of Cr-Doped Bi2Ti2O7

High Curie Temperature and Half‐Metallic Ferromagnetism in ZnSe:Co,Ni with Wurtzite Structure: First‐Principles Study

First-principles calculations to investigate chromium doping effect on structural, elastic, electronic, magnetic and optical properties on the high matrix CaTe

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Ab Initio and Experimental Insights on Structural, Electronic, Optical, and Magnetic Properties of Cr-Doped Bi₂Ti₂O₇

Ab Initio and Experimental Insights on Structural, Electronic, Optical, and Magnetic Properties of Cr-Doped Bi₂Ti₂O₇