First-principles studies on band structure and mechanical properties of BiFeO3 ceramics under high pressure

Chandiramouli, R.; Nagarajan, V.

doi:10.2298/pac1702120c

Cited by 14 publications

(4 citation statements)

References 37 publications

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“…[ 43,44 ] This effect is also used to deagglomerate nanometer‐size materials. Though the pressure provided by ultrasonicator (135 MPa) is not enough to distort the pristine crystal structure (rhombohedral; R 3 c ) of BFO, [ 45 ] ultrasonication (480 W, 40 kHz) can induce a piezoelectric effect in presence of light irradiation. When a ferroelectric material, like MDT doped‐BFO NPs, experiences a hydrostatic stress, the induced displacement of ions causes an alteration in the polarization resulting in a release of the screening charges that can participate in the catalysis ( Figure ).…”

Section: Discussionmentioning

confidence: 99%

Mono‐, Di‐, and Tri‐Valent Cation Doped BiFe_0.95Mn_0.05O₃ Nanoparticles: Ferroelectric Photocatalysts

Dubey

Keat

Shvartsman

et al. 2022

Adv Funct Materials

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The ferroelectricity of multivalent codoped Bismuth ferrite (BiFeO3; BFO) nanoparticles (NPs) is revealed and utilized for photocatalysis, exploiting their narrow electronic bandgap. The photocatalytic activity of ferroelectric photocatalysts BiFe0.95Mn0.05O3 (BFM) NPs and mono‐, di‐, or tri‐valent cations (Ag+, Ca2+, Dy3+; MDT) coincorporated BFM NPs are studied under ultrasonication and in acidic conditions. It is found that such doping enhances the photocatalytic activity of the ferroelectric NPs approximately three times. The correlation of the photocatalytic activity with structural, optical, and electrical properties of the doped NPs is established. The increase of spontaneous polarization by the mono‐ and tri‐valent doping is one of the major factors in enhancing the photocatalytic performance along with other factors such as stronger light absorption in the visible range, low recombination rate of charge carriers, and larger surface area of NPs. A‐site doping of BFO NPs by divalent elements suppresses the polarization, whereas trivalent (Dy3+) and monovalent (Ag+) cations provide an increase of polarization. The depolarization field in these single domain NPs acts as a driving force to mitigate recombination of the photoinduced charge carriers.

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Section: Discussionmentioning

confidence: 99%

Mono‐, Di‐, and Tri‐Valent Cation Doped BiFe_0.95Mn_0.05O₃ Nanoparticles: Ferroelectric Photocatalysts

Dubey

Keat

Shvartsman

et al. 2022

Adv Funct Materials

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“…The values obtained for the elastic constants (table 1) are relatively low, corresponding to about 40% of the values reported for BiFeO 3 [36] and 95% of those reported for DyFeO 3 (R = rare earth) [37], but are in agreement with values obtained for ferromagnetic Fe-based complex perovskites [6]. Similarly, defining the elastic compliance constants as the reciprocals of the elastic constants, S ij = 1/c ij , the bulk and shear moduli of Reuss B R and G R [38] are defined as follows: The effective bulk modulus that evaluate the resistance of material to a change in volume, and the shear modulus that characterizes the change in shape that an elastic material undergoes when subjected to shear stresses, are calculated through the arithmetic average of the above equations ( 2)-( 5) [39], i.e.…”

Section: Mechanical Propertiesmentioning

confidence: 63%

First-principles calculations to investigate elastic, electronic and thermophysical properties of the Dy₂Bi₂Fe₄O₁₂ ferromagnetic semiconductor

Garrido¹,

Toro²,

Diaz³

et al. 2021

Semicond. Sci. Technol.

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Ab initio calculations of mechanic, electronic and thermodynamic properties for the perovskite Dy 2 Bi 2 Fe 4 O 12 oxide compound are reported. The mechanical analysis showed that the material presents elastic anisotropy, with Poisson and Pugh ratios typical of a ductile material, which is due to the possibility of shear between structural cells. The band structure calculations were carried out through first principles calculations, using the formalism of the Functional Density Theory and the Flat Wave and Pseudopotential method through the VASP code. The exchange and correlation energy was described by the Generalized Gradient Approximation, including spin polarization and the Hubbard's potential correction due to the presence of Fe-3d orbitals. The semiconductor behaviour of the material was established since a band gap of 1.76 eV was obtained. The material evidenced a ductile mechanical nature due to the tendency to respond to shear stresses and a hardness value that is consistent with reports made for other perovskite-type materials. The dependence of specific heat with respect to temperature and pressure, thus such as the coefficient of thermal expansion, the Debye temperature and the Grüneisen parameter, were calculated from the equation of state, using the quasi-harmonic Debye model. Changes in temperature and pressure modify the vibrations in the interatomic bonds, directly affecting the thermodynamic properties of the material. The theoretical results obtained are comparable with the experimental values obtained in the literature for this material reported as a ferromagnetic semiconductor.

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“…To study the nature of the material, electronic band structure is plotted along high symmetry directions in the first Brillouin zones. It is observed that the valance band crosses the Fermi level and touches the conduction band showing no band gap between valance band and conduction band above Fermi level . The size of the circles used in character bands in Figure gives information about the relative contribution from the corresponding bond.…”

Section: Resultsmentioning

confidence: 99%

Ab‐initio study of electronic, optical, thermal, and transport properties of Cr₄AlB₆

Rastogi

Rajpoot

Rastogi

et al. 2019

Int J of Quantum Chemistry

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Theoretical investigation of different physical parameters of Cr4AlB6 have been done within the framework of density functional theory. Cr4AlB6 is a no band gap material. Its Cr‐3d states contributes the most at the Fermi level. Thermal properties are investigated using quasi‐harmonic Debye model as implemented in Gibbs code for different values of pressure and temperature. Study of transport property suggests that its electrical conductivity increases nonlinearly with increase in temperature but the relative change in its value is very low whereas its thermal conductivity increases linearly with the increase in temperature and relative increase in thermal conductivity is very high. The behavior of Cr4AlB6 is anisotropic and property is ceramic. It has potential applications in making ceramic capacitors. Its reflectivity is high in low energy region. It suggests that material can be used as coating material for far‐infrared radiation. Study of the transport property suggests that because of very high value of thermal conductivity, it can be used for heat sink applications.

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First-principles studies on band structure and mechanical properties of BiFeO3 ceramics under high pressure

Cited by 14 publications

References 37 publications

Mono‐, Di‐, and Tri‐Valent Cation Doped BiFe_0.95Mn_0.05O₃ Nanoparticles: Ferroelectric Photocatalysts

Mono‐, Di‐, and Tri‐Valent Cation Doped BiFe_0.95Mn_0.05O₃ Nanoparticles: Ferroelectric Photocatalysts

First-principles calculations to investigate elastic, electronic and thermophysical properties of the Dy₂Bi₂Fe₄O₁₂ ferromagnetic semiconductor

Ab‐initio study of electronic, optical, thermal, and transport properties of Cr₄AlB₆

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First-principles studies on band structure and mechanical properties of BiFeO3 ceramics under high pressure

Cited by 14 publications

References 37 publications

Mono‐, Di‐, and Tri‐Valent Cation Doped BiFe0.95Mn0.05O3 Nanoparticles: Ferroelectric Photocatalysts

Mono‐, Di‐, and Tri‐Valent Cation Doped BiFe0.95Mn0.05O3 Nanoparticles: Ferroelectric Photocatalysts

First-principles calculations to investigate elastic, electronic and thermophysical properties of the Dy2Bi2Fe4O12 ferromagnetic semiconductor

Ab‐initio study of electronic, optical, thermal, and transport properties of Cr4AlB6

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Mono‐, Di‐, and Tri‐Valent Cation Doped BiFe_0.95Mn_0.05O₃ Nanoparticles: Ferroelectric Photocatalysts

Mono‐, Di‐, and Tri‐Valent Cation Doped BiFe_0.95Mn_0.05O₃ Nanoparticles: Ferroelectric Photocatalysts

First-principles calculations to investigate elastic, electronic and thermophysical properties of the Dy₂Bi₂Fe₄O₁₂ ferromagnetic semiconductor

Ab‐initio study of electronic, optical, thermal, and transport properties of Cr₄AlB₆