Structural, elastic, mechanical, and thermodynamic characteristic of NaReO3 and KReO3 perovskite oxides from first principles study

Behera, Debidatta; Dixit, Aparna Banerjee; Kumari, Karuna; Srivastava, Arun Pratap; Sharma, Ramesh; Mukherjee, Sanat Kumar; Khenata, R.; Boumaza, A.; Bin‐Omran, S.

doi:10.1140/epjp/s13360-022-03554-1

Cited by 24 publications

(11 citation statements)

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“…In our calculations, the B/G ratio discovered to be 3.52 for RbSrO 3 and 3.09 for CsSrO 3 , both indicating a ductile nature for these compounds. This ductile nature was further supported by the evaluation of Cauchy's pressure, which determines if a material is brittle if the value is negative and ductile if it is positive [62,63]. In both scenarios, Cauchy's pressure being positive reaffirmed the ductile nature as suggested by the B/G ratio.…”

Section: Elastic Propertiesmentioning

confidence: 74%

Tailoring structural, electronic, elastic and optical properties of Strontium-based XSrO₃ (X = Rb, Cs) oxide perovskites employing density functional theory

Ullah,

Husain,

Rahman

et al. 2024

Phys. Scr.

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The structural, electrical, optical, and elastic characteristics of Strontium-based oxide perovskites, specifically RbSrO3 and CsSrO3, have been meticulously examined using the Wien2k package inside the density functional theory (DFT) framework. Our structural analysis has confirmed the stability of these compounds, indicating that they adopt a cubic crystal structure belonging to the pm-3m (#221) space group. Moving on to their electrical characteristics, band shape, and state density have been calculated, which collectively point to the metallic characteristics of both RbSrO3 and CsSrO3. Additionally, delving into the elastic properties of these materials, considering elastic constants, bulk modulus, anisotropy factor, Poisson's ratio, Pugh's ratio. Pugh's ratio, in particular, sheds light on the ductile character of these optoelectronic compounds, while the ionic character is resolved through the evaluation of the Cauchy pressure. Furthermore, the optical properties have been investigated, covering several factors, including the refractive index, dielectric function, absorption coefficient, reflectivity, and optical conductivity within an energy range spanning from 0 eV to 15 eV. Our comprehensive analysis of these compounds reveals their potential as promising candidates for optoelectronic devices, showcasing their diverse and favorable properties in this regard.

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Section: Elastic Propertiesmentioning

confidence: 74%

Tailoring structural, electronic, elastic and optical properties of Strontium-based XSrO₃ (X = Rb, Cs) oxide perovskites employing density functional theory

Ullah,

Husain,

Rahman

et al. 2024

Phys. Scr.

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“…Figure 5A,B displays the computed real dielectric function ε 1 (ω) versus photon energy. At zero energy level it is known as static dielectric constant ε 1 (0) which is found to be 19.63 and 19.96 for VFeZ (Z = N and P), respectively [71][72][73][74]. The variation in the magnitude of the ε 1 (ω) is closely associated with the bandgap.…”

Section: Optical Propertiesmentioning

confidence: 99%

First‐principles calculations to investigate structural, electronic, optical, and transport properties of half‐Heusler VFeZ (Z = N and P) compounds

Muchiri,

Agouri,

Mohamed

et al. 2024

Int J of Quantum Chemistry

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This research work investigates the structural, electronic, optical, and thermoelectric characteristics of VFeZ (Z = N and P) half‐Heusler compounds. The study employs the full‐potential linearized augmented plane wave (FP‐LAPW) method integrated into the WIEN2K algorithm, serving as the underpinning framework for density functional theory (DFT) analysis. In the study, we use the PBE generalized gradient approximation (PBE‐GGA) to identify numerous parameters associated with structural and elastic properties. Lattice parameter results are in agreement with previous outcomes. Moreover, computed elastic parameters satisfy the criterion for stability. In the cubic structure VFeZ (Z = N and P) is ductile, to enhance the computations of electronic characteristics, Tran and Blaha's modified Becke‐Johnson potential (TB‐mBJ) is used. Our simulations demonstrate that the materials exhibit semiconductor behavior, with a direct band gap for VFeZ (Z = N and P). Strong UV absorption is found via optical experiments suggest compounds are suitable for optical application. Furthermore, study of the thermoelectric properties suggests its application in the thermoelectric generators.

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“…48 The heat capacity at constant volume approaches the Dulong and Petit limit at high temperatures. 49,50 There are three phases to the C v plot, which is depicted in Figure 6a. The first phase, in which T is below 300 K, displays a fast increase in C v with temperature; the second phase, in which T is over 300 K, shows a gradual increase in C v with temperature.…”

Section: Thermodynamic Propertymentioning

confidence: 99%

First principle studies on structural, elastic, electronic, optical, and thermoelectric properties of new perovskite TlTaO₃: For renewable energy applications

Lakra,

Mukherjee

2024

J Comput Chem

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The structural, optoelectronics, and transport properties of TlTaO3 compounds were determined utilizing the full potential augmented plane wave approach using first‐principle method. We have considered the generalized gradient approximation for structural optimization and modified Becke–Johnson for electronic properties. The electronic properties reveal that the studied TlTaO3 possesses direct bandgap of magnitude 1.52 eV. Between 0 and 12 eV, optical spectra calculations are made, taking into account the real and imaginary parts of the dielectric function, refractive index, and loss function. The transport properties are estimated considering Boltzmann transport theory. The Seebeck coefficient, electrical conductivity, thermal conductivity, and power factor are all assessed using the Boltzmann transport theory. The optimized thermoelectric response of the examined TlTaO3 is produced by the improved carrier mobility, which also improves the thermoelectric efficiency of the TlTaO3. The obtained results will act as a theoretical road map for upcoming experimental and commercial TlTaO3 applications.

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Structural, elastic, mechanical, and thermodynamic characteristic of NaReO3 and KReO3 perovskite oxides from first principles study

Cited by 24 publications

References 50 publications

Tailoring structural, electronic, elastic and optical properties of Strontium-based XSrO₃ (X = Rb, Cs) oxide perovskites employing density functional theory

Tailoring structural, electronic, elastic and optical properties of Strontium-based XSrO₃ (X = Rb, Cs) oxide perovskites employing density functional theory

First‐principles calculations to investigate structural, electronic, optical, and transport properties of half‐Heusler VFeZ (Z = N and P) compounds

First principle studies on structural, elastic, electronic, optical, and thermoelectric properties of new perovskite TlTaO₃: For renewable energy applications

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Structural, elastic, mechanical, and thermodynamic characteristic of NaReO3 and KReO3 perovskite oxides from first principles study

Cited by 24 publications

References 50 publications

Tailoring structural, electronic, elastic and optical properties of Strontium-based XSrO3 (X = Rb, Cs) oxide perovskites employing density functional theory

Tailoring structural, electronic, elastic and optical properties of Strontium-based XSrO3 (X = Rb, Cs) oxide perovskites employing density functional theory

First‐principles calculations to investigate structural, electronic, optical, and transport properties of half‐Heusler VFeZ (Z = N and P) compounds

First principle studies on structural, elastic, electronic, optical, and thermoelectric properties of new perovskite TlTaO3: For renewable energy applications

Contact Info

Product

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Tailoring structural, electronic, elastic and optical properties of Strontium-based XSrO₃ (X = Rb, Cs) oxide perovskites employing density functional theory

Tailoring structural, electronic, elastic and optical properties of Strontium-based XSrO₃ (X = Rb, Cs) oxide perovskites employing density functional theory

First principle studies on structural, elastic, electronic, optical, and thermoelectric properties of new perovskite TlTaO₃: For renewable energy applications