Electronic and magnetic properties of MnF3(4) superhalogen cluster-sandwiched bilayer graphene: First-principles calculations

Zhang, Xi; Li, Dan; Meng, Jingjing; Yan, Rui; Niu, Yuan; Zhao, Hongmin; Liang, Chunjun; He, Zhengjie

doi:10.1016/j.commatsci.2016.08.006

Cited by 8 publications

(15 citation statements)

References 48 publications

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“…These predictions are consistent with previous reports. 32,[47][48][49] The obtained total magnetic moments m tot and individual Mn atom magnetic moments m Mn provided in Table 1, clearly demonstrate that incorporation of the MnO x cluster in bilayer graphene is a suitable way to make it a magnetic material. Only the MnO 4 cluster-sandwiched graphene system displays nonmagnetic behavior.…”

Section: Resultsmentioning

confidence: 63%

“…1(a)-(e), respectively. 32,45 The total magnetization of MnO x cluster-sandwiched bilayer graphene supercells, magnetic moments of individual the Mn atom and the average equatorial bond lengths of the Mn-C, Mn-O and C-C atoms for all the MnO x cluster-sandwiched bilayer graphene systems are presented in Table 1. Aer MnO x cluster incorporation in bilayer graphene, the Mn-C bond lengths were in between 1.93 and 2.1Å, the C-C bond lengths were in the range of 1.44-1.47Å and the obtained variation for the C-C bond lengths was in between 0.2 and 0.5Å.…”

Section: Resultsmentioning

confidence: 99%

“…Rather, the spin density was distributed on both the graphene layers. 32,48,50 The charge density differences and charge transfer phenomena for all MnO x cluster-sandwiched bilayer graphene systems were investigated through Bader analysis, 51,52 in order Fig. 3(a)-(e).…”

Section: Resultsmentioning

confidence: 99%

“…4 are consistent with previous reports. 32,57,58 We also investigated the spin polarized total and projected PDOS plots for all the Gr/MnO x /Gr cluster-sandwiched bilayer graphene systems, in order to determine the origins of the magnetic moments and the electronic hybridization between the MnO x clusters and graphene layers. The TDOS and PDOS on the d orbitals of the Mn atom, the p orbitals of the O atoms and the orbitals of the C atoms of the graphene layers were calculated and are presented in Fig.…”

Section: Resultsmentioning

confidence: 99%

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First-principles investigations of manganese oxide (MnO_x) complex-sandwiched bilayer graphene systems

et al. 2018

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Section: Resultsmentioning

confidence: 63%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

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First-principles investigations of manganese oxide (MnO_x) complex-sandwiched bilayer graphene systems

et al. 2018

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“…As we know, in the past, no true 2D DSGSs had been synthesized in experiment; this is the first predicted 3D bulk materials up to now, it would greatly advance the development of spintronics. Interestingly, already prepared MnF 3 had been identified and investigated by chemists for a long time, [83][84][85][86] but there had been no theoretical studies of its electronic band structure. In 2017, Jiao et al 87 demonstrated the DSGS features of MnF 3 by means of first-principles calculations and predicted a series of novel properties.…”

Section: Manganese Halidesmentioning

confidence: 99%

Recent advances in Dirac spin-gapless semiconductors

Wang

Cheng

et al. 2018

Applied Physics Reviews

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Spin-gapless semiconductors (SGSs), the new generation of spintronic materials, have received increasing attention recently owing to their various attractive properties such as fully spin-polarization and high carrier mobility. Based on their unique band structures, SGSs can be divided into two types: parabolic and Dirac-like linear. The linear-type SGSs, also called Dirac SGSs (DSGSs), have real massless fermions and dissipation-less transport properties, and thus are regarded as promising material candidates for applications in ultra-fast and ultra-low-power spintronic devices. DSGSs can be further classified into p-state type or d-state type depending on the degree of contribution of either the p-orbitals or d-orbitals to the Dirac states. Considering the importance of the research field and to cover its fast development, we reviewed the advances in DSGSs and proposed our own viewpoints. First, we introduced the computational algorithms of SGSs. Second, we found that the boundaries between DSGSs and Dirac half-metals were frequently blurred. Therefore, a simple classification is proposed in this work. Third, we collected almost all the studies on DSGSs published in the past six years. Finally, we proposed new guidance to search for DSGSs among 3D bulk materials on the basis of our latest results.

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Density functional theory and ab‐initio molecular dynamics calculations on the opto‐electronic, spintronic, and energies of pure and TiO _x doped monatomic γ‐graphyne

Rafique

Osama

Lougou

2022

Intl J of Energy Research

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In this work, density functional theory and molecular dynamics (MD) calculations are performed on TiO x (ie, x = 1-3) doped γ-graphyne to modify its structural, opto-electronic, and spintronic characteristics. Obtained negative binding energies (E b ) values and MD calculations suggest that TiO x substitution in γ-graphyne is thermodynamically stable. Furthermore, the direction of charge transfer occurs from TiO 1(2) clusters to the γ-graphyne, whereas in case of TiO 3 , γ-graphyne lends its charge carriers to impurity cluster. TiO 2(3) cluster doping converts nonmagnetic γ-graphyne to a magnetic material having $2.00 μ B magnetic moment. TiO doped γ-graphyne displays nonmagnetic narrow band indirect semiconductor behavior at M-point with $1.0 eV band gap.Since TiO 2(3) cluster doped γ-graphynes carried magnetic behavior, hence displayed spin polarized band structures. During spin down band, TiO 2 doped γ-graphyne carries $0.7 eV band gap having n-type dopant nature. Similarly, during spin up channel, TiO 3 doped γ-graphyne carries $0.9 eV direct band gap semiconductor behavior. Blue shift appears in absorption and extinction coefficient plots after TiO x substitution in γ-graphyne. Likewise, static reflectivity and refractive index parameters are improved having maximum of 0.65 and 8 peak intensities, respectively. Our obtained results suggest a viable way forward for making functional hybrid γ-graphynes to be used in opto-electronic and spintronic device applications.

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Electronic and magnetic properties of MnF3(4) superhalogen cluster-sandwiched bilayer graphene: First-principles calculations

Cited by 8 publications

References 48 publications

First-principles investigations of manganese oxide (MnO_x) complex-sandwiched bilayer graphene systems

First-principles investigations of manganese oxide (MnO_x) complex-sandwiched bilayer graphene systems

Recent advances in Dirac spin-gapless semiconductors

Density functional theory and ab‐initio molecular dynamics calculations on the opto‐electronic, spintronic, and energies of pure and TiO _x doped monatomic γ‐graphyne

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Electronic and magnetic properties of MnF3(4) superhalogen cluster-sandwiched bilayer graphene: First-principles calculations

Cited by 8 publications

References 48 publications

First-principles investigations of manganese oxide (MnOx) complex-sandwiched bilayer graphene systems

First-principles investigations of manganese oxide (MnOx) complex-sandwiched bilayer graphene systems

Recent advances in Dirac spin-gapless semiconductors

Density functional theory and ab‐initio molecular dynamics calculations on the opto‐electronic, spintronic, and energies of pure and TiO x doped monatomic γ‐graphyne

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Product

Resources

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First-principles investigations of manganese oxide (MnO_x) complex-sandwiched bilayer graphene systems

First-principles investigations of manganese oxide (MnO_x) complex-sandwiched bilayer graphene systems

Density functional theory and ab‐initio molecular dynamics calculations on the opto‐electronic, spintronic, and energies of pure and TiO _x doped monatomic γ‐graphyne