Exploring structural, electronic and thermo-elastic properties of metallic AMoO3 (A = Pb, Ba, Sr) molybdates

Tariq, Saad; Jamil, M. Imran; Sharif, A.; Ramay, Shahid M.; Ahmad, Hasnain; Qamar, Noor ul; Tahir, Bashir Ahmed

doi:10.1007/s00339-017-1452-x

Cited by 59 publications

(21 citation statements)

References 41 publications

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“…This effect is discussed by the relation

δ = \frac{6 C_{44} ((), C_{11} - C_{12})}{8 C_{44} + ((), C_{11} - C_{12})}

of superplasticity ( δ ). [ 31 ] The computed δ value for SFO is found to increase with increasing pressure. This suggests that plastic deformation occurs above 80 GPa for the present compound.…”

Section: Resultsmentioning

confidence: 99%

“…Debye factor [ 29 ] is an important parameter estimated by

Θ = \frac{h}{k} {[\frac{3 n}{4 π} (\frac{N_{A} ρ}{M})]}^{\frac{1}{3}} V_{m}

(where h , k , ρ , M , N A , and n are Plank's and Boltzmann's constant, density, molecular mass, Avogadro number, and number of atoms, respectively) used to understand the phonon modes of oscillation. [ 30,31 ] The large value represents large oscillations and vice versa. Debye temperature values also increase with pressure.…”

Section: Resultsmentioning

confidence: 99%

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Influence of pressure on piezoelectric, polarizing, and magnetic nature of SmFeO₃: A DFT study

Mubarak

Tariq

2020

Int J of Quantum Chemistry

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In this article, we have presented structural, electronic, magnetic, mechanical, and optical attributes of SmFeO3 under pressure up to 80 GPa. These aforesaid properties are investigated by using state‐of‐the‐art density functional theory. The structural stability of the compound has been tested using the tolerance factor, enthalpy of formation, and elastic stability criteria of the elastic constants. Electronic band structure, the density of states, high magnetic moment, and Fermi surface analysis affirms the ferromagnetic nature of the studied compound throughout the pressure. We expect piezoelectric phenomena of the compound to be between 20 and 40 GPa pressure due to the increasing internal strain parameter with pressure. Moreover, the polarizing nature of the material is pressure‐dependent, which seems to decrease with an increase in pressure, while the minimum thermal conductivity of the compound is observed to be maximum along (110) direction, which increases with an increase in pressure. Our results suggested that the studied compound could be useful in the spintronic industry, in pressure‐dependent fast memory storage devices, and in piezoelectric sensors.

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“…This effect is discussed by the relation

δ = \frac{6 C_{44} ((), C_{11} - C_{12})}{8 C_{44} + ((), C_{11} - C_{12})}

Section: Resultsmentioning

confidence: 99%

“…Debye factor [ 29 ] is an important parameter estimated by

Θ = \frac{h}{k} {[\frac{3 n}{4 π} (\frac{N_{A} ρ}{M})]}^{\frac{1}{3}} V_{m}

Section: Resultsmentioning

confidence: 99%

Influence of pressure on piezoelectric, polarizing, and magnetic nature of SmFeO₃: A DFT study

Mubarak

Tariq

2020

Int J of Quantum Chemistry

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“…This indicates that bond bending is preferred in most of the bonds. Based on the nature of bond flexibility, the limiting factor to the possible predicted plastic deformation in crystal structures is defined by

δ = \frac{6 C_{44} (C_{11} - C_{12})}{8 C_{44} + (C_{11} - C_{12})}

[46]. The plastic deformation ( δ ) is found to decrease with increasing Pb content.…”

Section: Resultsmentioning

confidence: 99%

The optoelectronic application of CsSnI₃ upon substitution with Pb: A DFT approach

Mubarak

Tariq

2023

Int J of Quantum Chemistry

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The efficiency of Pb substitution on the Sn site of CsSnI3 is studied theoretically utilizing DFT as employed by Wien2k code. The energetical, structural, and thermodynamic stability criteria have been fully explained for the studied compounds. Structural and mechanical properties have shown the thermodynamic stability of the studied compounds and their ability to be formed. From their electronic properties, the electronic band gap tuning is observed by systematically substituting Pb in CsSnI3. All these compounds (Pb/CsSnI3) have shown a direct band gap nature within the range 1.11–2.95 eV, a potential indication of their possible usage in fabricating solar cells. On further investigating of their optical properties, the most stable and optically active band gap for solar cell application is observed for CsSn0.75Pb0.25I3 and CsSn0.5Pb0.5I3. Furthermore, the measured minimum thermal conductivity of Pb/CsSnI3 is greatest along the [1 1 1] direction. While the direct proportion predicts that the crystal structure with Pb atoms is anharmonic. High melting temperature, thermal stability, a wide optically active region, and a low Debye temperature indicate plausible operable conditions of these compounds under wide ambient conditions. The optical properties, ductile nature, and the bond bending attributes illustrate that CsSnxPb1−xI3 has exciting potential to be used in flexible electronic devices, solar cells, and optical sensors.

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“…These observations, as well as specific heat measurements yielding a quasiparticle mass renormalization m * /m b 2 [19,20], hint at a moderate degree of electronic correlations. However, previous DFT+U studies show discrepancies with experimental structural and magnetic properties [21][22][23][24], hinting at the role of correlations in the structural properties. Here we will compare the lattice energetics of SMO between DFT, DFT+U , and DFT+DMFT using a symmetry-based mode decomposition [25,26].…”

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confidence: 85%

“…With the addition of U , magnetic order is stabilized [24] (in contrast to experiments [18,43]); we consider both ferromagnetic (FM) and C-type anti-ferromagnetic (AFM) order (which is lowest in energy [21,23,24]). This leads to a stable orthorhombic structure, i.e., to a minimum at a finite R + 4 mode amplitude.…”

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confidence: 99%

Correlation-Induced Octahedral Rotations in SrMoO$_3$

Hampel,

Lee-Hand,

Georges

et al. 2020

Preprint

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Distortions of the oxygen octahedra influence the fundamental electronic structure of perovskite oxides, such as their bandwidth and exchange interactions. Utilizing a fully ab-initio methodology based on density functional theory plus dynamical mean field theory (DFT+DMFT), we accurately predict the crystal and magnetic structure of SrMoO3. Comparing our results with DFT+U performed on the same footing, we find that DFT+U overestimates octahedral rotations leading to a different ground state structure. This demonstrates that structural distortions can be highly sensitive to electronic correlation effects, even in a moderately correlated metal such as SrMoO3. Moreover, by comparing different downfolding schemes, we demonstrate the robustness of the DFT+DMFT method for obtaining structural properties, highlighting its versatility for applications to a broad range of materials.

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Exploring structural, electronic and thermo-elastic properties of metallic AMoO3 (A = Pb, Ba, Sr) molybdates

Cited by 59 publications

References 41 publications

Influence of pressure on piezoelectric, polarizing, and magnetic nature of SmFeO₃: A DFT study

Influence of pressure on piezoelectric, polarizing, and magnetic nature of SmFeO₃: A DFT study

The optoelectronic application of CsSnI₃ upon substitution with Pb: A DFT approach

Correlation-Induced Octahedral Rotations in SrMoO$_3$

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Exploring structural, electronic and thermo-elastic properties of metallic AMoO3 (A = Pb, Ba, Sr) molybdates

Cited by 59 publications

References 41 publications

Influence of pressure on piezoelectric, polarizing, and magnetic nature of SmFeO3: A DFT study

Influence of pressure on piezoelectric, polarizing, and magnetic nature of SmFeO3: A DFT study

The optoelectronic application of CsSnI3 upon substitution with Pb: A DFT approach

Correlation-Induced Octahedral Rotations in SrMoO$_3$

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Influence of pressure on piezoelectric, polarizing, and magnetic nature of SmFeO₃: A DFT study

Influence of pressure on piezoelectric, polarizing, and magnetic nature of SmFeO₃: A DFT study

The optoelectronic application of CsSnI₃ upon substitution with Pb: A DFT approach