Density functional theory study of ferromagnetically and ferrimagnetically ordered spinel oxide Mn3O4. A quantum mechanical simulation of their IR and Raman spectra

Larbi, T.; Doll, K.; Manoubi, T.

doi:10.1016/j.jallcom.2016.07.041

Cited by 45 publications

(29 citation statements)

References 39 publications

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“…The discrepancy in the frequencies of the Raman spectra obtained from calculation and experiment is as small as ~ 5 cm -1 in the case of the most prominent mode (P6) and less than 15 cm -1 (P4). This discrepancy is small from the standard of state-of-the-art first-principle calculations on similar transition-metal compounds [13,[32][33][34][35]. Moreover, theory and experiment show remarkable agreement in the Raman intensities and their light-polarization dependences.…”

Section: Resultsmentioning

confidence: 86%

Antiferromagnetic ordering in van der Waals 2D magnetic material MnPS ₃ probed by Raman spectroscopy

Kim¹,

Lim²,

Kim³

et al. 2019

2D Mater.

159

100

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Magnetic ordering in the two-dimensional limit has been one of the most important issues in condensed matter physics for the past several decades. The recent discovery of new magnetic van der Waals materials heralds a much-needed easy route for the studies of two-dimensional magnetism: the thickness dependence of the magnetic ordering has been examined by using Isingand XXZ-type magnetic van der Waals materials. Here, we investigated the magnetic ordering of MnPS3, a two-dimensional antiferromagnetic material of Heisenberg-type, by Raman spectroscopy from bulk all the way down to bilayer. The phonon modes that involve the vibrations of Mn ions exhibit characteristic changes as temperature gets lowered through the Néel temperature. In bulk MnPS3, the Raman peak at ~155 cm -1 becomes considerably broadened near the Néel temperature and upon further cooling is subsequently red-shifted. The measured peak positions and polarization dependences of the Raman spectra are in excellent agreement with our first-principles calculations. In few-layer MnPS3, the peak at ~155 cm -1 exhibits the characteristic red-shift at low temperatures down to the bilayer, indicating that the magnetic ordering is surprisingly stable at such a thin limit. Our work sheds light on the hitherto unexplored magnetic ordering in the Heisenberg-type antiferromagnetic systems in the atomic-layer limit. ∑ ∑where XY J and I J are spin-exchange energies on the basal plane and along the c-axis, respectively; j S α is the α (α = x, y, or z) component of total spin; and j and δ run through all lattice sites and all nearest-neighbors, respectively. All three fundamental models can be realized with the generic Hamiltonian: 0 XY J = for the Ising model, 0 I J = for the XY model, and XY I J J = for the Heisenberg model. According to the Mermin-Wagner theorem [4], no magnetic ordering is possible at any nonzero temperature in one-or two-dimensional isotropic Heisenberg models. On the other hand, 2D Ising systems can have magnetic ordering at finite temperatures according to Onsager [5].Transition metal phosphorus trisulfides (TMPS3) belong to a class of 2D van der Waals magnetic materials that can be exfoliated to atomically thin layers [6,7]. For transition metal elements like Fe, Ni, and Mn, the materials share the same crystal structures but the magnetic phase at low temperatures vary depending on the magnetic elements: Ising (Fe), XXZ (Ni), and

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Section: Resultsmentioning

confidence: 86%

Antiferromagnetic ordering in van der Waals 2D magnetic material MnPS ₃ probed by Raman spectroscopy

Kim¹,

Lim²,

Kim³

et al. 2019

2D Mater.

159

100

View full text Add to dashboard Cite

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“…The Raman scattering spectra of both samples contain a strong narrow band at 660 cm −1 and two small bands at about 318 and 370 cm −1 , indicating the presence of hausmannite Mn 3 O 4 phase [11][12][13][14]. Detailed assignments of theoretically computed Raman modes of Mn 3 O 4 can be found in [11]. The Raman spectrum of MnO(I) sample contains additionally two broad asymmetric bands at about 530 and 1050 cm −1 .…”

Section: Micro-raman Scattering Spectra Of Mno(i) Andmentioning

confidence: 88%

“…The spectrum of MnO(I) sample consists of a broad band at 285 cm −1 attributed to manganosite MnO phase, and four bands at 420, 480, 510, and 600 cm −1 attributed to hausmannite Mn 3 O 4 phase [11,20]. The spectrum of MnO(II) sample consists of three main bands at 257, 382, and 490 cm −1 and two weak bands at 434 and 602 cm −1 , which can be attributed to hausmannite Mn 3 O 4 phase [11,20]. Note that three bands at 407, 502, and 620 cm −1 were reported in the literature for 10 nm Mn 3 O 4 nanoparticles [13].…”

Section: Micro-raman Scattering Spectra Of Mno(i) Andmentioning

confidence: 99%

“…At room temperature, it has tetragonal hausmannite (space group I4 1 /amd) phase with Mn 3+ and Mn 2+ ions occupying the octahedral (B-sites) and tetrahedral (A-sites) positions of the spinel structure, respectively. The MnO 6 octahedra are tetragonally distorted due to the Jahn-Teller effect on Mn 3+ ions [11]. Thus, the ionic formula of Mn 3 O 4 is often written in spinel notation as Mn 2+ [Mn 3+ 2 ]O 4 .…”

Section: Introductionmentioning

confidence: 99%

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Synthesis and Vibration Spectroscopy of Nano-Sized Manganese Oxides

et al. 2018

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X-ray diffraction, micro-Raman and the Fourier transform infrared spectroscopies as well as magnetometry measurements were performed on nanosized manganese oxides to probe their phase composition and magnetic properties. It was shown that the XRD method is less sensitive to phase composition of manganese oxide samples than spectroscopic methods. While in some samples the XRD method recognised only the manganosite MnO phase, the Raman and FT-IR methods revealed additionally the presence of the hausmannite Mn3O4 phase.

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“…Strong absorptions in the 700-400 cm −1 region could be characteristic of metal-oxygen bond vibrations. Based on the previously reported IR analysis of spinel Mn 3 O 4 , 26 the absorption band at 657 cm −1 may be a result of the distorted vibration of M-O in the octahedral environment. Also, the bands at 559 and 426 cm −1 may belong to the M-O vibrations of the tetrahedral and octahedral sites, respectively.…”

Section: Resultsmentioning

confidence: 88%

MOF‐derived nickel−cobalt bimetal oxide nanostructures as a cooperative catalyst for the reduction of 4‐nitrophenol

Khan

Wei

Wang

et al. 2020

J of Chemical Tech & Biotech

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BACKGROUND 4‐Nitrophenol, as a representative hazardous contaminant, may pose potential risks to the environment in the process of production, storage, and use. Catalytic hydrogenation reduction offers a promising route to the removal of 4‐nitrophenol by its transformation into the less toxic and biodegradable 4‐aminophenol. In this work, nickel−cobalt bimetal oxide nanostructures were fabricated by the thermal decomposition of metal organic frameworks and cooperatively utilized for the catalytic reduction of 4‐nitrophenol. RESULTS The as‐fabricated oxide catalysts were characterized and analyzed with several physicochemical measurements, including X‐ray diffraction, scanning electron microscopy, transmission electron microscopy, X‐ray photoelectron spectroscopy, thermogravimetry, Fourier‐transform infrared spectroscopy, Raman spectroscopy, nitrogen adsorption, and electrochemical impedance spectroscopy. The catalytic reduction of 4‐nitrophenol was conducted in the presence of the as‐prepared oxide nanostructures with varying Ni/Co ratios to evaluate their catalytic activity. The optimal catalyst (Ni–Co–O) delivered the activity parameter of k’app = 12.0 min−1 mg−1, which was higher than either NiO (2.4 min−1 mg−1) or Co3O4 (3.6 min−1 mg−1). Moreover, the induction time of the 4‐nitrophenol reduction was significantly reduced by using the bimetal oxide catalyst. Based on the surface and electrochemistry analyses, the enhancement of catalytic activity for the Ni–Co bimetal oxide nanostructures was discussed. CONCLUSION The above results indicated that the cooperation of nickel with cobalt into bimetal oxide nanostructures exhibited an enhanced catalytic activity, which not only promoted the conversion rate of 4‐nitrophenol, but also shortened the reduction induction period.

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Density functional theory study of ferromagnetically and ferrimagnetically ordered spinel oxide Mn3O4. A quantum mechanical simulation of their IR and Raman spectra

Cited by 45 publications

References 39 publications

Antiferromagnetic ordering in van der Waals 2D magnetic material MnPS ₃ probed by Raman spectroscopy

Antiferromagnetic ordering in van der Waals 2D magnetic material MnPS ₃ probed by Raman spectroscopy

Synthesis and Vibration Spectroscopy of Nano-Sized Manganese Oxides

MOF‐derived nickel−cobalt bimetal oxide nanostructures as a cooperative catalyst for the reduction of 4‐nitrophenol

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Density functional theory study of ferromagnetically and ferrimagnetically ordered spinel oxide Mn3O4. A quantum mechanical simulation of their IR and Raman spectra

Cited by 45 publications

References 39 publications

Antiferromagnetic ordering in van der Waals 2D magnetic material MnPS 3 probed by Raman spectroscopy

Antiferromagnetic ordering in van der Waals 2D magnetic material MnPS 3 probed by Raman spectroscopy

Synthesis and Vibration Spectroscopy of Nano-Sized Manganese Oxides

MOF‐derived nickel−cobalt bimetal oxide nanostructures as a cooperative catalyst for the reduction of 4‐nitrophenol

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Antiferromagnetic ordering in van der Waals 2D magnetic material MnPS ₃ probed by Raman spectroscopy

Antiferromagnetic ordering in van der Waals 2D magnetic material MnPS ₃ probed by Raman spectroscopy