Structural phase instability, mixed-phase, and energy band gap change in BiFeO3 under lattice strain effect from first-principles investigation

Yaakob, Muhamad Kamil; Zulkafli, Nur Miza Atikah; Kasim, Muhd Firdaus; Mamat, Mohamad Hafiz; Mohamad, Ahmad Azmin; Li, Lü; Yahya, Muhd Zu Azhan

doi:10.1016/j.ceramint.2021.01.118

Cited by 10 publications

(4 citation statements)

References 65 publications

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“…DFT is used in this study, which is widely used in the theoretical calculation of Ⅳ multicomponent alloys and other materials [19][20][21][22][23][24][25]. All calculations involved in this article based on DFT are implemented through the PWmat software package, and HSE parameters with Perdew-Burke-Ernzerhof (PBE) function are used to describe exchange and correlation energy.…”

Section: Methodsmentioning

confidence: 99%

First-Principal Investigation of Lattice Constants of Si1-xGex, Si1-xSnx and Ge1-xSnx

Sun

Zhang

Huang

et al. 2022

NHC

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Silicon-based materials are significant candidates for electronic and optoelectronic applications because of their high electron and hole mobility. Si1-xGex, Si1-xSnx and Ge1-xSnx are currently hot materials in the field of fabricanting silicon-based light-emitting sources. At present, GeSn has been experimentally proved to have a direct band gap structure and achieve photoluminescence. But the more practical electroluminescence has not been realized. There are two reasons of these: one is the cost of experiment is high, which makes it impossible to conduct a comprehensive and in-depth study on these materials; Additionally, the variational laws of the lattice constants have not been reported due to the lack of theoretical and experimental data. In this paper, the lattice constants and bowing factor of Si1-xGex, Si1-xSnx and Ge1-xSnx have been studied by the first-principles method based on density functional theory (DFT) combined with the Special Quasirandom Structures (SQS) and hybrid function of Heyd-Scuseria-Ernzerhof (HSE) functional correction. Comparing the calculated data with the reported theoretical and experimental data, the results show our method is more accurate. In addition, the lattice constant fitting formulas of Si1-xGex, Si1-xSnx and Ge1-xSnx are given, it shows Si1-xSnx can reduce the lattice mismatch when Si1-xSnx as the buffer between Si and GeSn alloy.

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Section: Methodsmentioning

confidence: 99%

First-Principal Investigation of Lattice Constants of Si1-xGex, Si1-xSnx and Ge1-xSnx

Sun

Zhang

Huang

et al. 2022

NHC

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“…[41,42] Moreover, there are many problems regarding its synthesis, namely, volatilization of Bi 2 O 3 during sintering or the presence of impurity phases (e.g., Bi 25 FeO 39 or Bi 2 Fe 4 O 9 ), which are responsible for an increase in the leakage current. [43][44][45][46][47] However, some papers can be found reporting its facile synthesis, which increases its potential applications. [48,49] Despite the fact that BFO has received more and more attention over past decades in the field of piezoelectric devices, [50][51][52][53] the number of applications for it as a flexible polymer-based PENG device is rather limited.…”

Section: Introductionmentioning

confidence: 99%

Engineering of Polystyrene/BiFeO₃ 0–3 Thin Film Nanocomposites for Mechanical Energy Harvesting

Masiuchok,

Otulakowski,

Olszowska

et al. 2024

Adv Materials Technologies

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This work describes impact of concentration of BiFeO3 submicrometric particles on piezoelectric performance and structural characteristics of 0–3 polymer composites with a polystyrene matrix. Bismuth ferrite particles are fabricated using reverse co‐precipitation method, followed by ultrasonic dispersion in a solvent to break up agglomerates formed during sintering, resulting in particles with a size of ≈200 nm. It is found that concentrations higher than 10 wt% BiFeO3 lead to a disturbance in natural organization of polystyrene. The hindered organization of side‐groups by submicrometric filler, occurring during solvent evaporation, strongly affects the mechanical properties of the finalcomposite, significantly increasing Young's modulus and tensile strength, but decreasing elongation. Such behavior is detected and described for the firsttime in literature. Piezoelectric examinations show that the thermal depolarization of nanogenerators has a different impact depending on the amountof piezoelectric phase. The study reveals that a voltage of over 4.8 V is generated when dynamic air pressure is applied at 11.54 bar for the composite containing only 2.5 wt% BiFeO3. For composites with 10% weight fraction or lower, decrease in generated voltage after thermal depolarization is about 24%, while for higher weight fractions (15 and 20 wt%) the decrease is around 35%.

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“…The process of materials design is generally limited due to the difficulties faced during the synthesis of novel multiferroic materials with single-phase. To address this predicament, the fabrication of novel multiferroic materials having single phase has recently been suggested using various advanced thin film growth systems [4,5]. On the other hand, the use of density functional theory (DFT) has also been recommended to design novel multiferroic materials employing ab-initio computations [6][7][8].…”

Section: Introductionmentioning

confidence: 99%

Influence of Gd-Doping Concentration on Structural, Electronic, Magnetic and Optical Properties of Multiferroic Material (PFeO3): A Density Functional Theory-Based Investigation

Abbas,

Mirza,

Al-Qaisi

et al. 2023

Preprint

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Developing novel multiferroic (MF) materials with cross-linked effects (i.e., piezoelectricity, magnetoelectricity, and magnetostriction) that are functional at ambient temperature is a major goal for scientists. Herein, we employed first-principles calculations to investigate the effect of Gd-doping concentration on structural, electronic, magnetic and optical properties of PFeO3. It’s evident that structural stability increases as we increase doping concentration of Gd in parent compound. The calculated energy band structures reveals that electronic states shrink towards Fermi level as we increase Gd-doping concentration in spin (↑) channel. However, a gap between electronic states is induced from − 1.0 eV towards higher energies and this gap expands by increasing doping concentration in spin (↓) channel. By increasing Gd-doping concentration in PFeO3, the values of magnetic moments also increases. These compounds are promising candidates for spintronic applications as they are hugely magnetized compounds. A renowned GGA + U formulism has been employed in this study to investigate optical characteristics of P1 − xGdxFeO3 (X = 10%, 20%, 30%) over an energy range of 0‒14 eV. In spin (↑) channel, maximum values of ε2(ω) in visible region occurs at 2.36, 2.48 and 2.81 eV for P1 − xGdxFeO3 with 10%, 20% and 30% doping of Gd, respectively. However, considerable peaks of P1 − xGdxFeO3 with 10%, 20% and 30% doping of Gd in spin (↓) channel occur at 2.29, 2.41 and 2.57, respectively. The calculated optical parameters show that these compounds are promising candidates for potential photovoltaic applications.

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Structural phase instability, mixed-phase, and energy band gap change in BiFeO3 under lattice strain effect from first-principles investigation

Cited by 10 publications

References 65 publications

First-Principal Investigation of Lattice Constants of Si<sub>1-<i>x</i></sub>Ge<i><sub>x</sub></i>, Si<sub>1-<i>x</i></sub>Sn<i><sub>x</sub></i> and Ge<sub>1-<i>x</i></sub>Sn<i><sub>x</sub></i>

First-Principal Investigation of Lattice Constants of Si<sub>1-<i>x</i></sub>Ge<i><sub>x</sub></i>, Si<sub>1-<i>x</i></sub>Sn<i><sub>x</sub></i> and Ge<sub>1-<i>x</i></sub>Sn<i><sub>x</sub></i>

Engineering of Polystyrene/BiFeO₃ 0–3 Thin Film Nanocomposites for Mechanical Energy Harvesting

Influence of Gd-Doping Concentration on Structural, Electronic, Magnetic and Optical Properties of Multiferroic Material (PFeO3): A Density Functional Theory-Based Investigation

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Structural phase instability, mixed-phase, and energy band gap change in BiFeO3 under lattice strain effect from first-principles investigation

Cited by 10 publications

References 65 publications

First-Principal Investigation of Lattice Constants of Si<sub>1-<i>x</i></sub>Ge<i><sub>x</sub></i>, Si<sub>1-<i>x</i></sub>Sn<i><sub>x</sub></i> and Ge<sub>1-<i>x</i></sub>Sn<i><sub>x</sub></i>

First-Principal Investigation of Lattice Constants of Si<sub>1-<i>x</i></sub>Ge<i><sub>x</sub></i>, Si<sub>1-<i>x</i></sub>Sn<i><sub>x</sub></i> and Ge<sub>1-<i>x</i></sub>Sn<i><sub>x</sub></i>

Engineering of Polystyrene/BiFeO3 0–3 Thin Film Nanocomposites for Mechanical Energy Harvesting

Influence of Gd-Doping Concentration on Structural, Electronic, Magnetic and Optical Properties of Multiferroic Material (PFeO3): A Density Functional Theory-Based Investigation

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Engineering of Polystyrene/BiFeO₃ 0–3 Thin Film Nanocomposites for Mechanical Energy Harvesting