Ab-initio simulations of MgTiO3 oxide at different pressure

Nazir, Sadia; Mahmood, I.; Noor, N.A.; Laref, A.; Sajjad, Muhammad

doi:10.1016/j.hedp.2019.100715

Cited by 31 publications

(18 citation statements)

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“…DOS calculations interpret the semiconducting behavior of three pristine structures depicting clear bandgaps as illustrated in Figure 4A‐C. Bandgap results of ATiO 3 listed in Table 3 are well consistent with previous DFT studies on electronic properties of ATiO 3, 44‐46,51,52 but are slightly less than experimentally reported values 52‐54,58 owing to underestimation of DFT calculations caused by discrepancy in GGA. To analyze the dependence of bandgap energies on atomic orbital geometry, we have also calculated the projected DOS (PDOS) of valence orbitals of each atom, and the outcomes are shown in same Figure 4A‐C.…”

Section: Resultssupporting

confidence: 87%

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Density functional theory insight into metal ions and vacancies for improved performance in storage devices

et al. 2021

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Summary Metal ions and oxygen vacancies (Vo) in resistive switching (RS) material play a crucial role in nonvolatile low power consuming memory devices. Performed first principle calculations investigate the impact of Cu dopant as well as collective effect of Cu + Vo on cubic ATiO3 (A = Ba, Be and Mg). Utilization of GGA + U for including coulombic effect with nonlocal exchange and exchange correlation functional has made the results more accurate. Structural properties, defect states formation in the bandgap region, and formation energy have been studied. Orbital contributions of each atom in valance band and conduction band region have been determined to explore the influence of Cu doping and Cu + Vo on electronic properties of optimized ATiO3. Among the studied materials, BeTiCuO3 + Vo is found to have least oxygen vacancy formation energy (EOVFE) and highest conductivity. The clustering of Vo around the dopant is noted, which leads to the formation of conducting filaments (CFs). These CFs play pivotal role in switching mechanism for low potential RRAM and allied devices.

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Section: Resultssupporting

confidence: 87%

“…Whereas B and

B^{'}

show bulk modulus and its pressure derivative, respectively 43 . Bulk modulus calculated in this study and tabulated as Table 1 is found well consistent with the available values in Reference 44–46. This confirms the validity of the theoretical model utilized in this work.…”

Section: Resultssupporting

confidence: 87%

Density functional theory insight into metal ions and vacancies for improved performance in storage devices

et al. 2021

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“…The peaks are noted at

\overset{B}{true}

2.6 eV (3.7),

\overset{D}{true}

3.91 eV (7.9) for Rb 2 PdCl 6 and

\overset{A}{true}

2.1 eV (2.9),

\overset{C}{true}

3.7 eV (6.5) Rb 2 PdBr 6 the values are overestimated in small and depressed as compared to ε 2 ( ω ) due to density functional used here. Furthermore, external doping and pressure has been used in cubic systems 49‐51 to tune electronic and optical properties, same strategy would be effective in the studied materials as well.…”

Section: Resultsmentioning

confidence: 99%

First principle study of lead‐free double perovskites halidesRb₂Pd(Cl/Br)₆for solar cells and renewable energy devices: A quantumDFT

Mahmood

Younas

Ashiq

et al. 2021

Intl J of Energy Research

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Lead-free double perovskites are promising materials for environmental friendly photovoltaics and other optoelectronics. In this article, optical, thermoelectric, and thermodynamic properties of Rb 2 Pd(Cl/Br) 6 are explored by modified Becke and Johnson potential. The Goldschmidt tolerance factor (0.90-1.04) ensures the cubic phase is structurally stable. The negative formation energy and positive phonon dispersion authenticate the thermodynamic stability. The band gap of Rb 2 PdCl 6 is 1.88 eV, which reduces to 1.21 eV by replacing Cl with Br anion. The first absorption regions (620-413)nm for Rb 2 PdCl 6 and (826-496)nm for Rb 2 PdBr 6 increase their solar cells' implication. The transport properties are investigated by Boltzmann transport theory through the BoltzTraP code. Finally, the high values 0.76 and 0.75 of the figure of merit at room temperature also ensure their importance for thermoelectric generators. K E Y W O R D S figure of merits, modified Becke and Johnson potential, optoelectronic and solar cells, phonon dispersion, thermoelectric properties

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“…No additional peaks corresponding to other compounds (for example Bi 2 O 3 ) were observed even for Bi concentration as high as 5 mol%, indicating that our synthesis method produced very stable STO:Bi powders. The crystallite size was calculated for each sample using the well-know Scherrer equation [25,44] and the diffraction peaks for each sample in Fig. 2a.…”

Section: Electrochemical Characterizationmentioning

confidence: 99%

Effect of Bismuth Dopant on the Photocatalytic Properties of SrTiO3 Under Solar Irradiation

et al. 2020

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This work presents the structural, morphological and photocatalytic properties of pure SrTiO 3 (STO) and Bismuth doped STO. Several Bi doped samples were synthesized using Bi concentrations from 0.5 to 5 mol% and the sol-gel method. According to the X-ray diffraction analysis, all the samples presented cubic phase. The Scanning electron microscopy (SEM) showed that the samples without dopant or with low Bi concentration (0 and 0.5 mol%) presented a quasi-spherical morphology. The sample doped with 1 mol% of Bi presented mainly a rod-like morphology, while the samples doped with 2 and 5 mol% showed a mixture of quasi-cubic particles and rod-like particles. The absorbance experiments demonstrated that the introduction of Bi in the STO host extended the light absorption in the visible region and decreased the band gap of STO. Both effects benefited the photocatalytic properties of STO:Bi powders. In fact, the photocatalytic evaluation of the STO and STO:Bi powders under natural solar light revealed that total degradation of methylene blue (MB) can be produced only by the sample doped with 1 mol%. Scavenger experiments were also carried out using teraphtalic acid and benzoquinone in order to figure out which oxidizing agent (OH• radicals or O 2 − ) is producing the degradation of MB dye and found that the OH• radicals are the dominant agent. Since the STO:Bi powders can be activated by solar light for the photocatalytic degradation of MB, these powders could be a low cost option for the degradation of dyes in water treatment plants.

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Ab-initio simulations of MgTiO3 oxide at different pressure

Cited by 31 publications

References 50 publications

Density functional theory insight into metal ions and vacancies for improved performance in storage devices

Density functional theory insight into metal ions and vacancies for improved performance in storage devices

First principle study of lead‐free double perovskites halidesRb₂Pd(Cl/Br)₆for solar cells and renewable energy devices: A quantumDFT

Effect of Bismuth Dopant on the Photocatalytic Properties of SrTiO3 Under Solar Irradiation

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Ab-initio simulations of MgTiO3 oxide at different pressure

Cited by 31 publications

References 50 publications

Density functional theory insight into metal ions and vacancies for improved performance in storage devices

Density functional theory insight into metal ions and vacancies for improved performance in storage devices

First principle study of lead‐free double perovskites halidesRb2Pd(Cl/Br)6for solar cells and renewable energy devices: A quantumDFT

Effect of Bismuth Dopant on the Photocatalytic Properties of SrTiO3 Under Solar Irradiation

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First principle study of lead‐free double perovskites halidesRb₂Pd(Cl/Br)₆for solar cells and renewable energy devices: A quantumDFT