Physical properties of rare earth perovskites CeMO3 (M = Co, Cu) in the context of density functional theory

Ahmed, Tanjun; Roknuzzaman, M.; Sultana, Aldina; Biswas, Arpon; Alam, Md. Safin; Saiduzzaman, Md; Hossain, Khandaker Monower

doi:10.1016/j.mtcomm.2021.102973

Cited by 13 publications

(11 citation statements)

References 92 publications

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“…To calculate additional optical parameters, the dielectric function must first be established . The formula is ε(ω) = ε 1 (ω) + iε 2 (ω), where ε 1 (ω) and ε 2 (ω) stand for the real and imaginary parts of the dielectric function, correspondingly . Utilizing the Kramers–Kronig relation, it may be determined .…”

Section: Resultsmentioning

confidence: 99%

“…For the LiGa 2 Ir superconductor, the imaginary portions of the dielectric values from 0 to 20 eV are nonzero, suggesting that absorption occurs throughout this energy range. LiGa 2 Ir has a high static dielectric property, which suggests that it may be employed as a dielectric layer Figure c shows the optical conductance of the LiGa 2 Ir crystal as a function of the photon energy.…”

Section: Resultsmentioning

confidence: 99%

“… 72 The formula is ε(ω) = ε 1 (ω) + iε 2 (ω), where ε 1 (ω) and ε 2 (ω) stand for the real and imaginary parts of the dielectric function, correspondingly. 73 Utilizing the Kramers–Kronig relation, it may be determined. 74 The following is a derivation of ε 1 (ω) …”

Section: Resultsmentioning

confidence: 99%

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First-Principles Calculations to Investigate the Stability and Thermodynamic Properties of a Newly Exposed Lithium–Gallium–Iridium-Based Full-Heusler Compound

Islam

Das

et al. 2023

ACS Omega

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The structural, optical, electrical, thermodynamic, superconducting, and mechanical characteristics of LiGa 2 Ir full-Heusler alloys with the MnCu 2 Al configuration were comprehensively examined in this work using the first-principles computation approach premised upon density functional analysis. This theoretical approach is the first to investigate the influence of pressure on the mechanical and optical characteristics of LiGa 2 Ir. The structural and chemical bonding analysis shows that hydrostatic pressure caused a decrease in the lattice constant, volume, and bond length of each cell. According to the mechanical property calculations, the LiGa 2 Ir cubic Heusler alloy exhibits mechanical stability. It also has ductility and anisotropic behavior. This metallic substance shows no band gap throughout the applied pressure range. The physical characteristics of the LiGa 2 Ir full-Heusler alloy are analyzed in the operating pressure range of 0−10 GPa. The quasi-harmonic Debye model is employed to analyze thermodynamic properties. The Debye temperature (291.31 K at 0 Pa) increases with hydrostatic pressure. A newly invented structure attracted a lot of attention around the globe for its superior superconductivity (T c ∼ 2.95 K). Optical functions have also been improved after applying stress to utilize it in optoelectronic/ nanoelectric devices. The optical function analysis is supported strongly by the electronic properties. Due to these reasons, LiGa 2 Ir imposed an essential guiding principle for relevant future research and could be a credible candidate substance for industrial settings.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

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First-Principles Calculations to Investigate the Stability and Thermodynamic Properties of a Newly Exposed Lithium–Gallium–Iridium-Based Full-Heusler Compound

Islam

Das

et al. 2023

ACS Omega

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“…The shear anisotropic components A i are evaluated using the following formula to analyze more precisely the shear anisotropy in various planes i = 1-3, i.e., A 1 , A 2 , and A 3 . 54,55 For (100) planes,…”

Section: Mechanical Propertiesmentioning

confidence: 99%

Band gap engineering in lead free halide cubic perovskites GaGeX₃ (X = Cl, Br, and I) based on first-principles calculations

Sarker,

Hasan,

Momin

et al. 2024

RSC Adv.

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“…Furthermore, the marginal value of B/G is 1.75 to classify solid materials into ductile or brittle and above this value a material is said to be ductile [98,100]. The deforming crystal, micro-scale cracking, crack growth, mechanical characteristics of nickel-based superalloys, texturing in nanotechnology shape memory alloys, plasticity relaxation in thin-film metallics, and so on are all affected by elastic anisotropy [101][102][103][104][105]. In the field of applied engineering, having the capability to observe the influence of elastic anisotropy on these features is absolutely essential.…”

Section: Mechanical Propertiesmentioning

confidence: 99%

Enhanced optoelectronic activity of lead-free halide perovskites KMBr₃ (M = Ge, Sn) under hydrostatic pressure

et al. 2023

Self Cite

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The density functional theory was used to investigate lead-free tin- and germanium-based halide perovskites KMBr3 (M = Sn, Ge) under pressure (0 to 10 GPa). The structural, electronic, optical, and mechanical properties are inquired to determine their potentiality as future photovoltaic materials. The structure shows high accuracy in terms of lattice parameters, which goodly comply with previously reported data. The estimated band gap demonstrates the compounds' semiconducting nature at zero pressure condition. But the increment of pressure lowers the band gap, improving their conductivity. Furthermore, charge density differences between K-Br and Sn(Ge)-Br are used to determine whether the bonds are ionic or covalent. Besides, the bond length consistently decreases, resulting in stronger bonding under pressure. In addition, the optical functions are improved by pressure, suggesting that these materials could be used in multiple optoelectronic devices operating in the visible and ultraviolet spectrums. Furthermore, the hydrostatic pressure has a prominent effect on the mechanical properties while maintaining stability. The ductile natures as well as the anisotropic behavior get more intensive under applied pressure.

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Physical properties of rare earth perovskites CeMO3 (M = Co, Cu) in the context of density functional theory

Cited by 13 publications

References 92 publications

First-Principles Calculations to Investigate the Stability and Thermodynamic Properties of a Newly Exposed Lithium–Gallium–Iridium-Based Full-Heusler Compound

First-Principles Calculations to Investigate the Stability and Thermodynamic Properties of a Newly Exposed Lithium–Gallium–Iridium-Based Full-Heusler Compound

Band gap engineering in lead free halide cubic perovskites GaGeX₃ (X = Cl, Br, and I) based on first-principles calculations

Enhanced optoelectronic activity of lead-free halide perovskites KMBr₃ (M = Ge, Sn) under hydrostatic pressure

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Physical properties of rare earth perovskites CeMO3 (M = Co, Cu) in the context of density functional theory

Cited by 13 publications

References 92 publications

First-Principles Calculations to Investigate the Stability and Thermodynamic Properties of a Newly Exposed Lithium–Gallium–Iridium-Based Full-Heusler Compound

First-Principles Calculations to Investigate the Stability and Thermodynamic Properties of a Newly Exposed Lithium–Gallium–Iridium-Based Full-Heusler Compound

Band gap engineering in lead free halide cubic perovskites GaGeX3 (X = Cl, Br, and I) based on first-principles calculations

Enhanced optoelectronic activity of lead-free halide perovskites KMBr3 (M = Ge, Sn) under hydrostatic pressure

Contact Info

Product

Resources

About

Band gap engineering in lead free halide cubic perovskites GaGeX₃ (X = Cl, Br, and I) based on first-principles calculations

Enhanced optoelectronic activity of lead-free halide perovskites KMBr₃ (M = Ge, Sn) under hydrostatic pressure