Hydrostatic pressure dependent structural, elastic, vibrational, electronic, and optoelectronic properties of superconducting BaCuO3: A DFT insight

Helal, M. A.; Islam, A. K. M. Farid Ul; Liton, M. N. H.; Kamruzzaman, M.

doi:10.1016/j.jpcs.2021.110452

Cited by 10 publications

(6 citation statements)

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“…Very recently, the hydrostatic pressure effect on the elastic, electronic, and optical properties of BaCuO 3 has been reported which demonstrates their relevance for a variety of optoelectronic applications. 29) Under the hydrostatic pressure, the transition from the initial state of Cu (2p 6 3d 9 ) to the final state of Cu (2p 5 3d 10 ) was observed. 29) Ca and Sr atoms show a greater ionic radius, average first ionization energy, and electronegativity but relatively low density and melting temperature among the A-site cations.…”

Section: Introductionmentioning

confidence: 91%

“…29) Under the hydrostatic pressure, the transition from the initial state of Cu (2p 6 3d 9 ) to the final state of Cu (2p 5 3d 10 ) was observed. 29) Ca and Sr atoms show a greater ionic radius, average first ionization energy, and electronegativity but relatively low density and melting temperature among the A-site cations. Therefore, in the present study, we select A = Ca and Sr for further investigations and the result will then compare with other perovskite cuprates.…”

Section: Introductionmentioning

confidence: 91%

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Effect of hydrostatic pressure on mechanical and optoelectronic properties of ACuO₃ (A = Ca, Sr)

Monira

Helal

Liton

et al. 2022

Jpn. J. Appl. Phys.

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We investigate the hydrostatic pressure dependences of elastic, electronic, and optical properties of newly hypothesized perovskite compound ACuO3 (A=Ca, Sr) using the first-principles method. The structural and mechanical stabilities have been established theoretically under pressure up to 100 GPa. The ductile nature of these transition metal oxides have been confirmed by the calculation of elastic constants. The relatively low value of Young modulus possesses high thermal shock resistance and proclaims the materials to be a promising thermal barrier coating material. Partial density of states shows the dominant behavior of Cu-3d and O-2p orbitals at the Fermi-level and it implies the subsequent good electrical conductivity. The significant response of the optical properties such as reflectivity, dielectric constant, optical absorption, and loss function with the change in pressure have been noted. The origin of these optical responses is discussed with implications, which can be supportive for future investigations of ACuO3 (A=Ca, Sr).

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Section: Introductionmentioning

confidence: 91%

Section: Introductionmentioning

confidence: 91%

Effect of hydrostatic pressure on mechanical and optoelectronic properties of ACuO₃ (A = Ca, Sr)

Monira

Helal

Liton

et al. 2022

Jpn. J. Appl. Phys.

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“…[ 21 ] The transition from the initial state of Cu (2 p 6 3 d 9 ) to the final state of Cu (2 p 5 3 d 10 ) was observed under hydrostatic pressure. [ 22 ] The ionic and atomic radius of Sc atom is the highest in the first transition series. It decreases from Sc to Cr, remains almost constant until Cu, and then increases toward the end.…”

Section: Introductionmentioning

confidence: 99%

Exploring the Structural, Elastic, and Optoelectronic Properties of ScCuO₃ via Density Functional Theory Approach

Shupra,

Sumaiya,

Al‐Helal

et al. 2024

Physica Status Solidi (b)

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A thorough analysis of the structural, elastic, electronic, and optical properties of ScCuO3 perovskite is conducted using density functional theory. The compound's structural and mechanical stabilities are established under pressure. The values of Pugh's ratio (B/G) and the Zener anisotropy factor indicate that ScCuO3 displays ductile behavior and elastic anisotropy under varying pressures. The metallic behavior of ScCuO3 is confirmed by its electronic band structure, which shows that a few valence bands intersect the Fermi level. The Cu‐3d and O‐2p orbitals overlap near the Fermi level, which is found from the density of states diagram. It is also proclaimed that the Cu‐3d states strongly hybridized with O‐2p states are observed under applied pressure. Various optical properties (dielectric function, photoconductivity, absorption coefficient, loss function, reflectivity, and refractive index) are also analyzed. The compound has the highest reflectivity and is found in the low‐energy region, making it suitable as a coating material for reducing solar heating. The absorption spectra and optical conductivity indicate the metallic nature of ScCuO3, which is supported by the calculations of the electronic band structure. The current study explores the potential applications of ScCuO3 in various optoelectronic devices.

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“…In addition to superconductivity, Cu-based perovskites exhibit high electrical conductivity and catalytic activity, which are close to those of metals such as Cu. Very recently, another typical Cu-based superconducting BaCuO 3 (BCO) perovskite has been reported [ 37 , 38 ], and T c was found to be around 10 k.…”

Section: Introductionmentioning

confidence: 99%

Brillouin Scattering and First-Principles Studies of BaMO3 (M = Ti, Zr, and Cu) Perovskites

Helal

Kojima

2022

Materials

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Perovskite oxides with the general formula ABO3 comprise a large number of families among the structures of oxide-based materials, and currently, several perovskite structures have been identified. From a variety of compositions and structures, various functions are observed in perovskite compounds, and therefore, they became very useful for various applications in the electronic and medical industries. One of the most puzzling issues for perovskite compounds is the understanding of the vibration and relaxation dynamics in the gigahertz range. In that sense, the micro-Brillouin scattering system is a very effective tool to probe the gigahertz dynamics, and also, first-principles calculations can be used to describe the phonon structure with different atomic contributions. The micro-Brillouin scattering system and first-principles calculations provide the fundamental information on a variety of vibration and relaxation processes related to structural phase transitions under different external conditions such as temperature, electric field, and pressure. This review article summarizes the Brillouin scattering and first-principles studies on BaMO3 (M = Ti, Zr, and Cu). Through a detailed analysis of the existing results, we summarize the existing limitations and future perspectives in these research areas, which may propel the development of different perovskite ferroelectrics and extend their practical application areas.

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Hydrostatic pressure dependent structural, elastic, vibrational, electronic, and optoelectronic properties of superconducting BaCuO3: A DFT insight

Cited by 10 publications

References 58 publications

Effect of hydrostatic pressure on mechanical and optoelectronic properties of ACuO₃ (A = Ca, Sr)

Effect of hydrostatic pressure on mechanical and optoelectronic properties of ACuO₃ (A = Ca, Sr)

Exploring the Structural, Elastic, and Optoelectronic Properties of ScCuO₃ via Density Functional Theory Approach

Brillouin Scattering and First-Principles Studies of BaMO3 (M = Ti, Zr, and Cu) Perovskites

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Hydrostatic pressure dependent structural, elastic, vibrational, electronic, and optoelectronic properties of superconducting BaCuO3: A DFT insight

Cited by 10 publications

References 58 publications

Effect of hydrostatic pressure on mechanical and optoelectronic properties of ACuO3 (A = Ca, Sr)

Effect of hydrostatic pressure on mechanical and optoelectronic properties of ACuO3 (A = Ca, Sr)

Exploring the Structural, Elastic, and Optoelectronic Properties of ScCuO3 via Density Functional Theory Approach

Brillouin Scattering and First-Principles Studies of BaMO3 (M = Ti, Zr, and Cu) Perovskites

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Product

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About

Effect of hydrostatic pressure on mechanical and optoelectronic properties of ACuO₃ (A = Ca, Sr)

Effect of hydrostatic pressure on mechanical and optoelectronic properties of ACuO₃ (A = Ca, Sr)

Exploring the Structural, Elastic, and Optoelectronic Properties of ScCuO₃ via Density Functional Theory Approach