A computational insight of electronic and optical properties of Cd-doped BaZrO3

Rizwan, Muhammad; Aleena, S.; Shakil, M.; Mahmood, Tariq; Zafar, A. A.; Hussain, T.; Farooq, Muhammad

doi:10.1016/j.cjph.2020.04.022

Cited by 23 publications

(3 citation statements)

References 42 publications

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“…In this study we have used K point mesh (4 × 4 × 4) and got enough accurate performance of ab initio calculations. For both the Perdew-Burke-Ernzerhof (PBE) and B3LYP hybrid density functional, the electronic band structures are examined at the 4 × 4 × 4 K point with the norm-conserving value of pseudopotentials having a cut-off energy 500 eV are enough for high accuracy of ab initio calculations which are good agreement of previously reported Cd-doped BaZrO 3 by M. Rizwan et al [20][21][22]. The aforementioned BFGS (Broyden-Fletcher-Goldfarb-Shanno) method applied for optimization and variable cell method is fixed basis quality employed to attain the state of convergence in the overall energy, with a tolerance level of 2.000 × 10 −4 eV/atom.…”

Section: Methodssupporting

confidence: 80%

Structural, electronic, mechanical, thermodynamic and optical properties of oxide perovskite BeZrO₃: a DFT study

Munshi,

Al Masud,

Khatun

2024

Phys. Scr.

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The geometrical, electronic, mechanical, thermodynamic, and optical aspects of BeZrO3 crystal have been investigated employing Generalized Gradient Approximation (GGA) with Perdew–Burke–Ernzerhof (PBE), Revised Perdew–Burke–Ernzerhof (RPBE), Local density approximation (LDA) with Ceperley Alder and Perdew Zunger (CA-PZ) techniques under density functional theory. The band gap values of BeZrO3 have been reported to be 0.603 eV, 0.623 eV, 0.614 eV and 2.20 eV respectively in PBE, RPBE, LDA and Becke, 3-parameter, Lee–Yang–Parr (B3LYP) methods. Total and partial density analysis was used to determine atomic orbital nature of the Be, Zr, and O atoms in BeZrO3. By estimating the Mulliken population charge, the bonding characteristics of BeZrO3 have been elucidated. Using the Born mechanical stability criterion, it was determined that BeZrO3 crystal is mechanically stable. The evaluation of ductile strength was expressed by using Poisson and Pugh’s critical ratios, revealing the inherent elastic anisotropy features. The optical characteristics have been conducted using various methodologies, concluded that BeZrO3 exhibits remarkable efficacy in absorbing ultraviolet and visible light.

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Section: Methodssupporting

confidence: 80%

Structural, electronic, mechanical, thermodynamic and optical properties of oxide perovskite BeZrO₃: a DFT study

Munshi,

Al Masud,

Khatun

2024

Phys. Scr.

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“…The role of quantum chemical calculations in evaluating the suitability of materials for optical devices cannot be underestimated. These calculations are not only a valuable complement to experimental observations, but also a predictive tool for identifying the emergence of innovative materials [24].…”

Section: Methods Of Computational Analysesmentioning

confidence: 99%

First principles study of cubic RaHfO3 perovskite for Structural, Electronic, Mechanical, Thermodynamic and Optical properties

Munshi,

Masud,

Hossain

2024

Preprint

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We have conducted a comprehensive investigation of the RaHfO3 crystal using density-functional theory (DFT). Our study includes analyzing various properties, such as geometrical, electronic, mechanical, thermodynamics and optical properties. To achieve this, we have employed various techniques such as GGA with PBE, RPBE, PBE sol and hybrid B3LYP. The indirect energy bandgap values of RaHfO3 are 2.247 eV, 2.178 eV, 2.095 eV and 3.520 eV, obtained using different computational methods such as PBE, RPBE, PBE sol and B3LYP. Using total and partial density analysis, the atomic orbital nature of the Ra, Hf and O atoms in RaHfO3 was determined. Through the estimation of the Mulliken population charge, a deeper understanding of the bonding characteristics of RaHfO3 has been achieved. After applying the Born mechanical stability criterion, it was found that the RaHfO3 crystal exhibits mechanical stability. An analysis of the ductile strength has been carried out by examining the critical limits of Poisson and Pugh's ratios, revealing the inherent elastic anisotropy characteristics. The thermodynamic stability and thermodynamic states were determined using thermos-physical parameters. Thorough examinations of the optical properties have been carried out using different approaches, leading to definitive conclusions that RaHfO3 demonstrates exceptional effectiveness in absorbing ultraviolet and visible light.

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“…The dielectric function as denoted above by ε (ω) and other parameters of other optical properties such as absorption coefficient (A coe f f ), optical refractive index n (ω), energy loss function L (ω), extinction coefficient K (ω) and optical conductivity σ (ω) are denoted by these symbols in equation eqs. (4) to (8) respectively [39].…”

Section: Computational Detailsmentioning

confidence: 99%

A DFT study of the optoelectronic properties of B and Be-doped Graphene

Agbolade,

Dafhalla,

Zayan

et al. 2024

J. Nig. Soc. Phys. Sci.

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The electronic and optical properties of Boron (B) and Beryllium (Be)-doped graphene were determined using the ab initio approach based on the generalized gradient approximations within the Full potential linearized Augmented Plane wave formalism (FP-LAPW) formalism. Our findings demonstrated that doping at the edges of graphene is notably stable. In both systems, Be-doped graphene proves more efficient in manipulating the band gap of graphene. Both B and Be induce P-type doping in graphene. B-doped graphene exhibits a negligible magnetic moment of 0.000742, suggesting its suitability for catalytic semiconductor devices. Conversely, Be-doped graphene displays a large magnetic moment of 1.045 µB indicating its potential in spintronics. Additionally, this study elucidates the influence of the dielectric matrices on the optical properties of graphene. These findings underscore a stable and controllable method for modelling graphene at its edges with B and Be atoms, opening new avenues for designing of these devices.

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A computational insight of electronic and optical properties of Cd-doped BaZrO3

Cited by 23 publications

References 42 publications

Structural, electronic, mechanical, thermodynamic and optical properties of oxide perovskite BeZrO₃: a DFT study

Structural, electronic, mechanical, thermodynamic and optical properties of oxide perovskite BeZrO₃: a DFT study

First principles study of cubic RaHfO3 perovskite for Structural, Electronic, Mechanical, Thermodynamic and Optical properties

A DFT study of the optoelectronic properties of B and Be-doped Graphene

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A computational insight of electronic and optical properties of Cd-doped BaZrO3

Cited by 23 publications

References 42 publications

Structural, electronic, mechanical, thermodynamic and optical properties of oxide perovskite BeZrO3: a DFT study

Structural, electronic, mechanical, thermodynamic and optical properties of oxide perovskite BeZrO3: a DFT study

First principles study of cubic RaHfO3 perovskite for Structural, Electronic, Mechanical, Thermodynamic and Optical properties

A DFT study of the optoelectronic properties of B and Be-doped Graphene

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Structural, electronic, mechanical, thermodynamic and optical properties of oxide perovskite BeZrO₃: a DFT study

Structural, electronic, mechanical, thermodynamic and optical properties of oxide perovskite BeZrO₃: a DFT study