Insights into the physical properties of newly synthesized AMn2P2 (A= Ca, Sr) via density functional theory

Hasan, Zahid; Rayhan, M. A.; Rahman, Md. Atikur; Hossain, A. K. M. Akther; Hossain, M. M.; Hasan, Wakil; Rahman, Md. Zillur; Haq, Ashfaqul; Hasan, Sayed Sahriar; Hossain, Adeeb Mahamud; Chowdhury, Raihan; Rasheduzzaman, Md.

doi:10.1016/j.physb.2023.414651

Cited by 8 publications

(2 citation statements)

References 80 publications

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“…The amount of energy that is reflected and transmitted when a sound wave contacts the interface depends on the degree of acoustic impedance difference between the two media. The following expression can be used to calculate the acoustic impedance of a material given its density and shear modulus [42,43] where √ 𝐺∕𝜌 3 represents the radiation factor. All the calculated acoustic parameters are tabulated in Table 5.…”

Section: Acoustic Propertiesmentioning

confidence: 99%

“…Large values of the λ dom are frequently detected in materials with low density, high shear modulus, and high mean sound velocity. According to the following expression, [43] the dominant phonon's wavelength for CsLaNb 2 O 7 at 300 K where, the mean speed of sound is denoted by v a (m s −1 ), and the absolute value of the temperature of the estimated environment is denoted by T.…”

Section: Dominant Phonon Modementioning

confidence: 99%

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First‐principles investigations of the Dion‐Jacobson PLS CsLaNb₂O₇: An outstanding multifunctional material for green technology

Hasan,

Hossain

2023

Nano Select

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This investigation emphasizes the study of the structural, mechanical, thermophysical, thermodynamical, and optoelectronic properties of a Dion‐Jacobson Perovskite‐like Layered Structured (PLS) CsLaNb2O7 using the first‐principles. The former experimental investigation accepts the estimated lattice parameters and unit cell volume at the ground state. The material is mechanically stable, ductile, and anisotropic in nature. The phonon dispersion characteristics, phonon density of states, zero‐point energy and temperature‐dependent‐ enthalpy, entropy, and Debye temperature have been studied for the first time. The band gap is found to be direct. Different orbital contributions in electronic bonding have been visualized in the PDOS diagram. Optical anisotropic properties have also been investigated along the [100] and [001] polarizing directions. This material shows promising properties in the fabrication of multifunctional materials.

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Section: Acoustic Propertiesmentioning

confidence: 99%

Section: Dominant Phonon Modementioning

confidence: 99%

First‐principles investigations of the Dion‐Jacobson PLS CsLaNb₂O₇: An outstanding multifunctional material for green technology

Hasan,

Hossain

2023

Nano Select

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Unveiling the DFT perspectives on structural, elastic, electronic, optical and thermal properties of XMn2As2 (X = Ca, Sr)

Rahman,

Akter,

Hasan

et al. 2024

Computational Condensed Matter

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DFT based computational investigations of the physical properties of chalcogenide perovskites CsXS3 (X=P, Ta) for optoelectronic and photovoltaic applications

Rahman,

Hasan,

Absar

et al. 2024

Computational Condensed Matter

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Insights into the physical properties of newly synthesized AMn2P2 (A= Ca, Sr) via density functional theory

Cited by 8 publications

References 80 publications

First‐principles investigations of the Dion‐Jacobson PLS CsLaNb₂O₇: An outstanding multifunctional material for green technology

First‐principles investigations of the Dion‐Jacobson PLS CsLaNb₂O₇: An outstanding multifunctional material for green technology

Unveiling the DFT perspectives on structural, elastic, electronic, optical and thermal properties of XMn2As2 (X = Ca, Sr)

DFT based computational investigations of the physical properties of chalcogenide perovskites CsXS3 (X=P, Ta) for optoelectronic and photovoltaic applications

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Insights into the physical properties of newly synthesized AMn2P2 (A= Ca, Sr) via density functional theory

Cited by 8 publications

References 80 publications

First‐principles investigations of the Dion‐Jacobson PLS CsLaNb2O7: An outstanding multifunctional material for green technology

First‐principles investigations of the Dion‐Jacobson PLS CsLaNb2O7: An outstanding multifunctional material for green technology

Unveiling the DFT perspectives on structural, elastic, electronic, optical and thermal properties of XMn2As2 (X = Ca, Sr)

DFT based computational investigations of the physical properties of chalcogenide perovskites CsXS3 (X=P, Ta) for optoelectronic and photovoltaic applications

Contact Info

Product

Resources

About

First‐principles investigations of the Dion‐Jacobson PLS CsLaNb₂O₇: An outstanding multifunctional material for green technology

First‐principles investigations of the Dion‐Jacobson PLS CsLaNb₂O₇: An outstanding multifunctional material for green technology