Detail investigations of SmFeO 3  under extreme condition

Tyagi, Shekhar; Sathe, Vasant; Sharma, Gaurav; Gupta, Mayanak K.; Mittal, R.; Srihari, Velaga; Poswal, H. K.

doi:10.1016/j.matchemphys.2018.05.066

Cited by 12 publications

(5 citation statements)

References 39 publications

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“…Unpolarised Raman spectra of SFO have been recorded under various temperatures from 153 to 393 K in steps of 40 K, and are shown in figure 4(a). SFO shows non-polar vibrational modes of Ag(1), Ag(2), B2g(2), B1g(2), B2g(3) Ag(4), B1g(4), Ag (7) and B2g(7) at 108 cm −1 , 140cm −1 , 155 cm −1 , 227 cm −1 , 290 cm −1 , 317 cm −1 , 412 cm −1 , 465 cm −1 and 613 cm −1 respectively, and these values are also in good agreement with earlier reports [5,8,16]. Raman modes below 320 cm −1 schematically represent the role of Sm 3+ ion, and it underwent a systematic change by increasing the temperature from 193 K to 313 K (highlighted area in figure 4(a)).…”

Section: Resultssupporting

confidence: 92%

Metamagnetism emergence and spectroscopic elucidation of SmFeO₃ nanoceramics

Selvadurai¹,

Thiyagarajan²,

Pazhanivelu³

et al. 2019

J. Phys. D: Appl. Phys.

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Temperature-and field-dependence of magnetization measurements on SmFeO 3 nanoceramics have been carried out, and a first order type metamagnetic phase transition has been observed below 280 K. The Arrott plot on M(H) measurements confirms the emergence of such a first order transition, this could be argued by the creation of a ferromagnetic cluster between the antiferromagnetic Sm 3+ -O-Fe 3+ and Fe 3+ -O-Fe 3+ chains by Sm 3+ ions around the respective transition. Additionally, a quasi-paramagnetic ordering of Sm 3+ spins is observed below 20 K due to canted moment from Sm 3+ -O-Sm 3+ . Electron paramagnetic resonance and Raman measurements at various temperatures exhibit an analogue to the instantaneous first order metamagnetic transition, confirming the predominance of Sm 3+ -O-Fe 3+ and Fe 3+ -O-Fe 3+ interactions above and below 273 K, respectively. The present study brings an important aspect of the presence of the magnetic property in SmFeO 3 pertaining to active and non-active interaction of Sm-O-Fe at the nanoscale regime.

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Section: Resultssupporting

confidence: 92%

Metamagnetism emergence and spectroscopic elucidation of SmFeO₃ nanoceramics

Selvadurai¹,

Thiyagarajan²,

Pazhanivelu³

et al. 2019

J. Phys. D: Appl. Phys.

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“…Sample to detector and the wavelength of the beam were calibrated using NIST standards LaB 6 and CeO 2 . Calibration and conversion/integration of 2D diffraction data to 1D, intensity vs 2θ, was carried out using FIT2D software 21 , 22 .…”

Section: Methodsmentioning

confidence: 99%

Growth of sillenite Bi12FeO20 single crystals: structural, thermal, optical, photocatalytic features and first principle calculations

Vavilapalli

Melvin

Bellarmine

et al. 2020

Sci Rep

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Ideal sillenite type Bi12FeO20 (BFO) micron sized single crystals have been successfully grown via inexpensive hydrothermal method. The refined single crystal X-ray diffraction data reveals cubic Bi12FeO20 structure with single crystal parameters. Occurrence of rare Fe4+ state is identified via X-ray photoelectron spectroscopy (XPS) and X-ray absorption spectroscopy (XAS). The lattice parameter (a) and corresponding molar volume (Vm) of Bi12FeO20 have been measured in the temperature range of 30–700 °C by the X-ray diffraction method. The thermal expansion coefficient (α) 3.93 × 10–5 K−1 was calculated from the measured values of the parameters. Electronic structure and density of states are investigated by first principle calculations. Photoelectrochemical measurements on single crystals with bandgap of 2 eV reveal significant photo response. The photoactivity of as grown crystals were further investigated by degrading organic effluents such as Methylene blue (MB) and Congo red (CR) under natural sunlight. BFO showed photodegradation efficiency about 74.23% and 32.10% for degrading MB and CR respectively. Interesting morphology and microstructure of pointed spearhead like BFO crystals provide a new insight in designing and synthesizing multifunctional single crystals.

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“…The DFT based simulations in combination with experimental observations opened up fascinating debate about the origin (complex interplay between the inverse Dzyaloshinskii-Moriya and exchangestriction) and existence of ferroelectric ordering in SFO [23][24][25][26]. The SFO vibrational phonon frequency and associated Raman modes have been studied using DFT simulations along with experimental investigations [27][28][29][30]. The ab initio DFT based simulations have been performed to understand electronic structure of a number of RFeO 3 materials including SFO, where the presence of 4f electrons in Sm caused diffcuties in predicting correct electronic ground state configuration [31,32].…”

Section: Introductionmentioning

confidence: 99%

Structural, Elastic and Electronic Properties of $SmFeO_3$ using Density Functional Theory

Ahmed,

Nishat,

Kabir

et al. 2020

Preprint

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We perform first principles simulations for the structural, elastic and electronic properties of orthorhombic samarium orthoferrite SmFeO3 within the framework of density functional theory. A number of different density functionals, such as local density approximation, generalized gradient approximation, Hubbard interaction modified functional, modified Becke-Johnson approximation and Heyd-Scuseria-Ernzerhof hybrid functional have been used to model the exact electron exchangecorrelation. We estimate the energy of the ground state for different magnetic configurations of SmFeO3. The crystal structure of SmFeO3 is characterized in terms of the lattice parameters, atomic positions, relevant ionic radii, bond lengths and bond angles. The stability of the SmFeO3 orthorhombic structure is simulated in terms of its elastic properties. For the electronic structure simulations, we provide estimates based on density functionals with varying degrees of computational complexities in the Jacob's ladder.

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Detail investigations of SmFeO 3 under extreme condition

Cited by 12 publications

References 39 publications

Metamagnetism emergence and spectroscopic elucidation of SmFeO₃ nanoceramics

Metamagnetism emergence and spectroscopic elucidation of SmFeO₃ nanoceramics

Growth of sillenite Bi12FeO20 single crystals: structural, thermal, optical, photocatalytic features and first principle calculations

Structural, Elastic and Electronic Properties of $SmFeO_3$ using Density Functional Theory

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Detail investigations of SmFeO 3 under extreme condition

Cited by 12 publications

References 39 publications

Metamagnetism emergence and spectroscopic elucidation of SmFeO3 nanoceramics

Metamagnetism emergence and spectroscopic elucidation of SmFeO3 nanoceramics

Growth of sillenite Bi12FeO20 single crystals: structural, thermal, optical, photocatalytic features and first principle calculations

Structural, Elastic and Electronic Properties of $SmFeO_3$ using Density Functional Theory

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Metamagnetism emergence and spectroscopic elucidation of SmFeO₃ nanoceramics

Metamagnetism emergence and spectroscopic elucidation of SmFeO₃ nanoceramics