First-principles study of the elastic, thermal and optical properties of α-PbO2 and β-PbO2

Zhou, Su; Tian, Mi; Xu, Yang; Zhang, C.; Cao, Yu

doi:10.1007/s12648-022-02305-3

Cited by 3 publications

(2 citation statements)

References 43 publications

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“…2 that the Debye temperature θD of Na2He compound increases non-linearly with increasing in pressure from 100 to 500 GPa. We note that a similar behavior was observed in comparison to data obtained for Cu3N compound up to 30 GPa [3], for cubic zincblende boron nitride [12], for BeSe compound up to 50 GPa [20], for CaTe semiconducting material up to 27.8 GPa [25], for calcium oxide (CaO) compound [26,27], for alkaline earth CaX (X = S, Se, Te) semiconducting materials [28], for both α-PbO2 and β-PbO2 materials [29], for cubic zincblende thallium-phosphide (TlP) up to 12 GPa [30], and for Ni3Mo intermetallic compound up to 30 GPa [31]. The best fit of our data on θD (expressed in K) versus pressure p (expressed in GPa) for Na2He compound is given as follows: θD = 301.1 +4.25 p -0.007 p 2 +0.54 x 10 -5 p 3 .…”

Section: Theory Results and Discussionsupporting

confidence: 82%

Mechanical stability criterions of cubic Na2He up to 500 GPa

Daoud,

Rekab-Djabri

2023

Int. J. Sci. World

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The Cauchy pressure Cp was usually used to explain the atomic bonding character in a compound, while the mechanical stability criterions are usually used to study the stability of the structure under external compression. Using the elastic constants reported recently by Zahidur Rahaman et al. in Chinese Journal of Physics, 56 (2018) 231-237, as well as different mathematical formula, we reported on the Cauchy violation and the generalized mechanical stability criterions of cubic Na2He compound under high hydrostatic compression from 100 GPa to 500 GPa. For pressures ranging from 100 to 500 GPa, all values of both Cauchy pressure Cp and the generalized mechanical stability criteria G are negative. In addition we calculated the Debye temperature θD of Na2He compound using Siethoff’s approach. The results obtained are slightly lower than those obtained from the Debye approach reported by Zahidur Rahaman et al.

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Section: Theory Results and Discussionsupporting

confidence: 82%

Mechanical stability criterions of cubic Na2He up to 500 GPa

Daoud,

Rekab-Djabri

2023

Int. J. Sci. World

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“…Heat capacity reflects the heat storage capacity or heat release capacity of solid materials [33]. Knowledge of the heat capacity of a substance provides essential insight into its vibrational properties, it is also mandatory for many applications [20].…”

Section: Constant Volume Heat Capacitymentioning

confidence: 99%

Structural and Thermodynamic Properties oF Cu₂ZnSnS₄ Material: Theoretical Prediction

Boutahar,

Benamrani,

Rouabah

et al. 2023

Annals of West University of Timisoara - Physics

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The present work aims to investigate the structural and thermodynamic properties of homogenous tetragonal Cu2ZnSnS4 (CZTS) absorber material in Kesterite phase using first-principle calculations based on density functional theory (DFT). This approach requires only knowledge of the atomic species and crystal structure to predict several physical properties of materials. The Quantum Espresso code within the Ultra Soft pseudopotentials (USPP) and the local density approximation (LDA) were used in the calculations. Equilibrium unit cell volumes, bulk modulus, as well as the pressure derivative of the bulk modulus are predicted. In addition, several thermodynamic properties, especially: the Debye’s vibrational energy, the vibrational free energy, the vibrational entropy, and the constant volume heat capacity at different temperatures T of Cu2ZnSnS4 material are calculated and discussed. Our study shows that the vibrational energy, the entropy and the constant volume heat capacity increase with increasing temperature, while the vibrational free energy decreases monotonously with the increase of temperature.

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A simple in-situ PZT oxide's decomposition: Realizing synergistic tailoring of electrical and thermal transport properties of BiCuSeO thermoelectric ceramics through band and phonon engineering

Jiang,

Long,

Zeng

et al. 2024

Ceramics International

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First-principles study of the elastic, thermal and optical properties of α-PbO2 and β-PbO2

Cited by 3 publications

References 43 publications

Mechanical stability criterions of cubic Na2He up to 500 GPa

Mechanical stability criterions of cubic Na2He up to 500 GPa

Structural and Thermodynamic Properties oF Cu₂ZnSnS₄ Material: Theoretical Prediction

A simple in-situ PZT oxide's decomposition: Realizing synergistic tailoring of electrical and thermal transport properties of BiCuSeO thermoelectric ceramics through band and phonon engineering

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First-principles study of the elastic, thermal and optical properties of α-PbO2 and β-PbO2

Cited by 3 publications

References 43 publications

Mechanical stability criterions of cubic Na2He up to 500 GPa

Mechanical stability criterions of cubic Na2He up to 500 GPa

Structural and Thermodynamic Properties oF Cu2ZnSnS4 Material: Theoretical Prediction

A simple in-situ PZT oxide's decomposition: Realizing synergistic tailoring of electrical and thermal transport properties of BiCuSeO thermoelectric ceramics through band and phonon engineering

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Structural and Thermodynamic Properties oF Cu₂ZnSnS₄ Material: Theoretical Prediction