The Investigation of Electronic, Elastic and Vibrational Properties of an Interlanthanide Perovskite: PrYbO3

Kaderoğlu, Çağıl; Sürücü, Gökhan; Erkisi, Aytac

doi:10.1007/s11664-017-5600-z

Cited by 23 publications

(8 citation statements)

References 60 publications

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“…Based on the above-mentioned reasons, we can conclude that it is anisotropy in this direction. A critical feature that determines the area of use of the material is the degree of elastic anisotropy [49].…”

Section: 𝐴 =mentioning

confidence: 99%

DFT Analysis of Mechanical and Dynamic Properties of CuBe

Durukan

Çiftçi

2022

Gazi University Journal of Science

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Section: 𝐴 =mentioning

confidence: 99%

DFT Analysis of Mechanical and Dynamic Properties of CuBe

Durukan

Çiftçi

2022

Gazi University Journal of Science

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“…Also, all the antiferromagnetic phases have same energies with each other. The formation energies (ΔEf) have been calculated by using Equation 1 by employing total energy and ground energy of individual atoms [26].…”

Section: Resultsmentioning

confidence: 99%

Yeni M4As3Co (M: Al, Ga) Bileşiğinin Ab-initio Hesaplamaları ile Mekanik ve Elektronik Özellikleri

Yildiz

Erkisi

2021

Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi

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In this study, electronic, magnetic and mechanical properties of Al4As3Co and Ga4As3Co compounds have been investigated in detail. All the calculations have been done by using Vienna Ab initio Simulation Package by using Generalized Gradient Approximation (GGA) within Density Functional Theory (DFT). M4As3Co (M: Al, Ga) compounds have simple cubic structure and they have F-43m space group with 216 space number. In order to find most suitable magnetic order, ferromagnetic and three type of antiferromagnetic orders have been employed. Although all the ground state energies for both of our materials are close to each other, it is understood that, energetically most stable magnetic order is ferromagnetic order. After optimization procedure, electronic band structures with density of states have been plotted. Plots prove that, Al4As3Co compound has semiconductor nature with very little direct band gap 0.044 eV while Ga4As3Co compound has zero indirect band gap. Finally, elastic constants have been calculated and important mechanical properties have been estimated. As result of these estimation, it could be said that our materials are mechanically stable.

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“…It's also worth noting that if the Cauchy pressure (C 12 -C 44 ) is positive, the material takes on a composite metallic and ductile appearance [57]. In our study, the Cauchy pressure values are positive which can be related to the metallic and ductile character for Rb 2 YAgX 6 (X = Br, I) compounds.The degree of elastic anisotropy employed to find micro-cracks in materials is crucial for the material's technical applications [58]. In both 2D and 3D, figures 7-11 show the direction dependent Young's modulus, linear compressibility, shear modulus, and Poisson ratio.…”

Section: Elastic Propertiesmentioning

confidence: 99%

DFT study of electronic, optical, and elastic properties of double perovskites Rb₂YAgX₆ (X = Br, I) compounds for opto-electronic device applications

et al. 2023

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Density functional theory calculations have been used to investigate the electrical, optical, and elastic characteristics of double perovskites Rb2YAgX6 (X= Br, I) halides for exploring their opto-electronic applications. For optimizing the lattice constants and structure parameters, we have fitted the Murnaghan equation of state to the total energies computed for a wide range of lattice volumes. For the ground state lattice constants, the computed electronic band structure diagrams show indirect wide band gaps of 4.2 eV and 3.2 eV for Rb2YAgBr6 and Rb2YAgI6, respectively. Our results indicate that both of the studied halides absorb electromagnetic radiations beyond the visible region and are therefore appear potential candidates for optoelectronic applications in the ultraviolet rage of spectrum. The mechanical stability and ductility of the two halides are examined in terms of the elastic constants. Our results clearly demonstrate that the device application potential of these double perovskite halides is interesting owing to their high mechanical stability and hardness.

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The Investigation of Electronic, Elastic and Vibrational Properties of an Interlanthanide Perovskite: PrYbO3

Cited by 23 publications

References 60 publications

DFT Analysis of Mechanical and Dynamic Properties of CuBe

DFT Analysis of Mechanical and Dynamic Properties of CuBe

Yeni M4As3Co (M: Al, Ga) Bileşiğinin Ab-initio Hesaplamaları ile Mekanik ve Elektronik Özellikleri

DFT study of electronic, optical, and elastic properties of double perovskites Rb₂YAgX₆ (X = Br, I) compounds for opto-electronic device applications

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The Investigation of Electronic, Elastic and Vibrational Properties of an Interlanthanide Perovskite: PrYbO3

Cited by 23 publications

References 60 publications

DFT Analysis of Mechanical and Dynamic Properties of CuBe

DFT Analysis of Mechanical and Dynamic Properties of CuBe

Yeni M4As3Co (M: Al, Ga) Bileşiğinin Ab-initio Hesaplamaları ile Mekanik ve Elektronik Özellikleri

DFT study of electronic, optical, and elastic properties of double perovskites Rb2YAgX6 (X = Br, I) compounds for opto-electronic device applications

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Product

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About

DFT study of electronic, optical, and elastic properties of double perovskites Rb₂YAgX₆ (X = Br, I) compounds for opto-electronic device applications