Erratum to: Full-Potential Calculation of Structural, Electronic, and Thermodynamic Properties of Fluoroperovskite $$\text{ CsMF}_{3}$$ (M = Be and Mg)

Harmel, M.; Khachai, H.; Ameri, M.; Baki, N.; Haddou, A.; Khalfa, M.; Abbar, B.; Omran, S. Bin; Uğur, G.; Uğur, Ş.; Khenata, R.

doi:10.1007/s10765-012-1374-y

Cited by 1 publication

(1 citation statement)

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“…[37,38] In our case, the basic input parameters obtained from the energy-volume data are calculated using the generalised gradient approximation of Perdew -Burke -Ernzerhof and the thermal properties are determined in the temperature range from 0 to 1000 K in which the quasi-harmonic model remains fully valid. The pressure effect is studied in the range from 0 to 30 GPa.…”

Section: Thermodynamic Propertiesmentioning

confidence: 99%

First-principles investigation on structural, elastic, electronic and thermodynamic properties of filled skutterudite PrFe₄P₁₂compound for thermoelectric applications

Ameri

Abdelmounaim

Sebane

et al. 2013

Molecular Simulation

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2014) First-principles investigation on structural, elastic, electronic and thermodynamic properties of filled skutterudite PrFe 4 P 12 compound for thermoelectric applications, Molecular Simulation, 40:15, 1236-1243, Filled skutterudite compound PrFe 4 P 12 is studied using the full potential linear muffin-tin orbital method with the local density approximation for the exchange correlation potential to investigate the systematic trends for structural and elastic properties of the cubic PrFe 4 P 12 skutterudite. The calculated ground state quantities such as the lattice constant and internal free parameters are in fairly good agreement with the available experimental data. The elastic constants and their pressure dependence are obtained by calculating the total energy versus volume-conserving strains using the Mehl model. Pressure and temperature effects on the lattice constant, bulk modulus, thermal expansion coefficient, Debye temperature and heat capacity are obtained in the range of 0 -30 GPa and 0 -1000 K. Reduction of bulk modulus and Debye temperature with temperature essentially indicates the thermal softening of the rare earth-filled skutterudites lattice.

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Section: Thermodynamic Propertiesmentioning

confidence: 99%

First-principles investigation on structural, elastic, electronic and thermodynamic properties of filled skutterudite PrFe₄P₁₂compound for thermoelectric applications

Ameri

Abdelmounaim

Sebane

et al. 2013

Molecular Simulation

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show abstract

Erratum to: Full-Potential Calculation of Structural, Electronic, and Thermodynamic Properties of Fluoroperovskite $$\text{ CsMF}_{3}$$ (M = Be and Mg)

Cited by 1 publication

References 37 publications

First-principles investigation on structural, elastic, electronic and thermodynamic properties of filled skutterudite PrFe₄P₁₂compound for thermoelectric applications

First-principles investigation on structural, elastic, electronic and thermodynamic properties of filled skutterudite PrFe₄P₁₂compound for thermoelectric applications

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Erratum to: Full-Potential Calculation of Structural, Electronic, and Thermodynamic Properties of Fluoroperovskite $$\text{ CsMF}_{3}$$ (M = Be and Mg)

Cited by 1 publication

References 37 publications

First-principles investigation on structural, elastic, electronic and thermodynamic properties of filled skutterudite PrFe4P12compound for thermoelectric applications

First-principles investigation on structural, elastic, electronic and thermodynamic properties of filled skutterudite PrFe4P12compound for thermoelectric applications

Contact Info

Product

Resources

About

First-principles investigation on structural, elastic, electronic and thermodynamic properties of filled skutterudite PrFe₄P₁₂compound for thermoelectric applications

First-principles investigation on structural, elastic, electronic and thermodynamic properties of filled skutterudite PrFe₄P₁₂compound for thermoelectric applications