New theoretical model on the electronic structure and magnetic properties of the YMnO3 perovskite oxide: Implementation of the U-Hubbard Hamiltonian

Derras, M.; Hamdad, N.; Gessoum, A.

doi:10.1016/j.rinp.2013.09.011

Cited by 18 publications

(8 citation statements)

References 59 publications

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“…Recently, perovskite materials have received noteworthy consideration due to their simple crystal structure, diverse physical characteristics, extensive uses, and low cost [2][3][4][5][6][7]. This type of materials possess many fascinating properties, such as dielectric, photocatalytic, ferroelectric, pyroelectric, piezoelectric, magnetic, superconductivity, ionicconductivity, spintronics, photoluminescence, and so on [8][9][10][11][12][13]. The cubic perovskite structure is regarded as the aristotype having the general formula of ABX 3 .…”

Section: Introductionmentioning

confidence: 99%

Red shift of lead-free halide perovskite RbCaCl₃ under pressure for enhancing optoelectronic performance

Saiduzzaman¹,

Hossain²,

Asif³

et al. 2023

Phys. Scr.

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This study focuses on the exploration of pressure effects on the structural, electronic, optical, and mechanical properties of a cubic halide perovskite RbCaCl3 using density functional theory. The calculated values of lattice constant and unit cell volume at zero pressure are justified by the previous experimental and theoretical studies. As pressure is applied both the lattice constant and unit cell volume decrease steadily because of bond length reduction inside the material. The indirect band gap nature of the studied perovskite transforms into direct under applied pressure of 40 GPa and more. Moreover, the band gap value significantly reduces under pressure effect from ultraviolet to visible energy region. Though the bonding nature of both Rb−Cl and Ca−Cl is initially ionic, the induced pressure slightly reduces the ionicity of Rb−Cl and makes the Ca−Cl bond covalent. The optical absorption reveals a red shift in the visible energy region advantageous for using RbCaCl3 in solar cell applications. In addition, the overall optical analysis reveals that the pressure-induced compound is more suitable for optoelectronic device applications than that of zero pressure system. The external hydrostatic pressure significantly affects the mechanical properties of titled compound, making it more ductile and anisotropic.

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Section: Introductionmentioning

confidence: 99%

Red shift of lead-free halide perovskite RbCaCl₃ under pressure for enhancing optoelectronic performance

Saiduzzaman¹,

Hossain²,

Asif³

et al. 2023

Phys. Scr.

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“…Another work discussed that such dependence can be overcome by the replacement of these adjusted functionals for Heyd-ScuseriaErnzerhof (HSE) hybrid approach or advanced variational pseudoself-interaction correction method [43]. Recently, a lot of theoretical studies have been developed using DFTþU methodology mainly for magnetic properties predictions [44][45][46]. Nevertheless, the choice of Hubbard parameters is often arbitrary, although it drastically affects physical properties [47].…”

Section: Introductionmentioning

confidence: 99%

Density Functional Theory applied to magnetic materials: Mn3O4 at different hybrid functionals

Ribeiro

Lázaro

Pianaro

2015

Journal of Magnetism and Magnetic Materials

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a b s t r a c tAntiferromagnetic Mn 3 O 4 in spinel structure was investigated employing the Density Functional Theory at different hybrid functionals with default HF exchange percentage. Structural, electronic and magnetic properties were examined. Structural results were in agreement with experimental and Hartree-Fock results showing that the octahedral site was distorted by the Jahn-Teller effect, which changed the electron density distribution. Band-gap results for B3LYP and B3PW hybrid functionals were closer to the experimental when compared to PBE0. Mulliken Population Analysis revealed magnetic moments very close to ideal d 4 and d 5 electron configurations of Mn 3 þ and Mn 2 þ , respectively. Electron density maps are useful to determine that oxygen atoms mediate the electron transfer between octahedral and tetrahedral clusters. Magnetic properties were investigated from theoretical results for exchange coupling constants. Intratetrahedral and tetra-octahedral interactions were observed to be antiferromagnetic, whereas, octahedral sites presented antiferromagnetic interactions in the same layer and ferromagnetic in adjacent layers. Results showed that only default B3LYP was successful to describe magnetic properties of antiferromagnetic materials in agreement with experimental results.

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“…Several oxide Perovskites, including NaTaO 3 [7], KTaO 3 [8], BaZrO 3 [9], SrTiO 3 [10], BaTiO 3 [11], CaTiO 3 [12], and LaFeO 3 [13], EuAlO 3 [14] and YMnO 3 [15] have demonstrated favorable optical, electrical, structural, and thermal properties. These Perovskite materials offer diverse properties that make them valuable in various fields, including energy harvesting, electronics, catalysis, sensing, and information storage.…”

Section: Introductionmentioning

confidence: 99%

Oxysulfide perovskites: reduction of the electronic band gap of RbTaO₃ by sulfur substitution

Akter,

Ali,

Hossain

et al. 2024

Phys. Scr.

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In this study, the effects of sulfur substitution on the structural, mechanical, electronic, optical, and thermodynamic properties of RbTaO3-xSx have been investigated using the WIEN2k code in the framework of density functional theory (DFT). The cubic phase of RbTaO3 transforms to tetragonal for RbTaO2S and RbTaOS2; the latter transforms again to a cubic phase with added sulfur for RbTaS3. The results show that substituting S for O anions in RbTaO3 effectively decreased the band gap [calculated using TB-mBJ functional] from 2.717 eV to 1.438 eV, 0.286 eV, and 0.103 eV for the RbTaO3, RbTaO2S, RbTaOS2, and RbTaS3 compounds, respectively. The optical constants such as dielectric constant, refractive index, absorption coefficient, photoconductivity, reflectivity, and loss function have been calculated and analyzed. The elastic constants and moduli and their anisotropic nature were also investigated. Finally, the Debye temperature, thermal conductivity, melting temperature, specific capacities, and thermal expansion coefficients were computed and analyzed using established formalisms. The reduced band gap (1.438 eV) and high absorption coefficient (~106 cm-1) of RbTaO2S, make it suitable for solar cell applications and for other visible light devices. Both ordered structure and super-cell have been used to cross-check results for RbTaO2S and RbTaOS2 compositions.

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New theoretical model on the electronic structure and magnetic properties of the YMnO3 perovskite oxide: Implementation of the U-Hubbard Hamiltonian

Cited by 18 publications

References 59 publications

Red shift of lead-free halide perovskite RbCaCl₃ under pressure for enhancing optoelectronic performance

Red shift of lead-free halide perovskite RbCaCl₃ under pressure for enhancing optoelectronic performance

Density Functional Theory applied to magnetic materials: Mn3O4 at different hybrid functionals

Oxysulfide perovskites: reduction of the electronic band gap of RbTaO₃ by sulfur substitution

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New theoretical model on the electronic structure and magnetic properties of the YMnO3 perovskite oxide: Implementation of the U-Hubbard Hamiltonian

Cited by 18 publications

References 59 publications

Red shift of lead-free halide perovskite RbCaCl3 under pressure for enhancing optoelectronic performance

Red shift of lead-free halide perovskite RbCaCl3 under pressure for enhancing optoelectronic performance

Density Functional Theory applied to magnetic materials: Mn3O4 at different hybrid functionals

Oxysulfide perovskites: reduction of the electronic band gap of RbTaO3 by sulfur substitution

Contact Info

Product

Resources

About

Red shift of lead-free halide perovskite RbCaCl₃ under pressure for enhancing optoelectronic performance

Red shift of lead-free halide perovskite RbCaCl₃ under pressure for enhancing optoelectronic performance

Oxysulfide perovskites: reduction of the electronic band gap of RbTaO₃ by sulfur substitution