Theoretical investigation on orthorhombic XMnO3 (X = Nd, Dy and Ho) perovskite manganates using DFT

Hamioud, Farida; Tariq, Saad; Batool, Aisha; Mubarak, A. A.

doi:10.1016/j.cplett.2020.138005

Cited by 7 publications

(1 citation statement)

References 26 publications

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“…[ 3 ] Presently, extensive research is focused on exploring the potential of perovskites in fields such as high‐temperature superconductors, microelectronics, magnetoresistance, and spintronic devices. [ 4,5 ] Notably, perovskites exhibiting antiferromagnetic type semiconducting characteristics offer a promising avenue for the creation of cost‐effective Non‐Volatile Magnetic Logic gates, Magneto caloric Refrigeration, and High‐Precision Measurement Devices. [ 6–8 ] The fundamental chemical structure of perovskite oxides is denoted as ABO 3 , wherein A and B symbolize cations and O represents anions.…”

Section: Introductionmentioning

confidence: 99%

Pressure‐Induced Effects on BaPbO₃: A Prospectively Valuable Material for Piezoelectric Applications via DFT

Alathlawi,

Tariq,

Al‐Dossari

et al. 2024

Cryst. Res. Technol.

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Employing density functional theory within the Wien2k code, first‐principle calculations are conducted to explore the impact of applied pressure up to 80 GPa on the structural, mechanical, thermal, and electronic characteristics of BaPbO3. Demonstrating metallic behavior with ductile attributes, BaPbO3 exhibits a decreasing anisotropic nature under escalating pressure. Evaluation of cubic elastic constants, optimization curves, and enthalpy of formation indicates the compound's mechanical and thermodynamic stability under high pressure conditions. Calculated values of C11 and C44 reflect heightened resistance to unidirectional compression and increased stiffness under pressure. These mechanical properties position BaPbO3 as a promising candidate for diverse industrial applications across varying pressure ranges, including utilization in piezoelectric materials (0–20 GPa) and high‐pressure sensors. Additionally, charge density contours suggest a combination of ionic (Ba─Pb) and covalent bonding (Pb─O) within the compound's constituent atoms. The material can exhibit potential applications as a piezoelectric sensor at 0–20 GPa, high‐pressure actuators ≈20 GPa, and as a high melting temperature resistive substrate for laser welding and cutting materials.

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Section: Introductionmentioning

confidence: 99%

Pressure‐Induced Effects on BaPbO₃: A Prospectively Valuable Material for Piezoelectric Applications via DFT

Alathlawi,

Tariq,

Al‐Dossari

et al. 2024

Cryst. Res. Technol.

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Structural and elastic properties of perovskite HoMnO3 crystal structures from ab-initio calculations

Balkoulga,

Béré,

Zongo

et al. 2023

Computational Materials Science

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Advanced spatial investigation of 3D nanoscale topography of DyMnO3 thin films

Romaguera-Barcelay

Matos

Pedraça

et al. 2021

Physica B: Condensed Matter

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Theoretical investigation on orthorhombic XMnO3 (X = Nd, Dy and Ho) perovskite manganates using DFT

Cited by 7 publications

References 26 publications

Pressure‐Induced Effects on BaPbO₃: A Prospectively Valuable Material for Piezoelectric Applications via DFT

Pressure‐Induced Effects on BaPbO₃: A Prospectively Valuable Material for Piezoelectric Applications via DFT

Structural and elastic properties of perovskite HoMnO3 crystal structures from ab-initio calculations

Advanced spatial investigation of 3D nanoscale topography of DyMnO3 thin films

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Theoretical investigation on orthorhombic XMnO3 (X = Nd, Dy and Ho) perovskite manganates using DFT

Cited by 7 publications

References 26 publications

Pressure‐Induced Effects on BaPbO3: A Prospectively Valuable Material for Piezoelectric Applications via DFT

Pressure‐Induced Effects on BaPbO3: A Prospectively Valuable Material for Piezoelectric Applications via DFT

Structural and elastic properties of perovskite HoMnO3 crystal structures from ab-initio calculations

Advanced spatial investigation of 3D nanoscale topography of DyMnO3 thin films

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Product

Resources

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Pressure‐Induced Effects on BaPbO₃: A Prospectively Valuable Material for Piezoelectric Applications via DFT

Pressure‐Induced Effects on BaPbO₃: A Prospectively Valuable Material for Piezoelectric Applications via DFT