Ab initio study of the structural, electronic, phase diagram, and thermal properties of cadium beryllium selenide mixed crystals

Hacini, K.; Chouahda, Z.; Djedid, A.; Meradji, H.; Ghémid, S.; Hassan, F. El Haj; Khenata, R.

doi:10.1016/j.mssp.2014.06.004

Cited by 6 publications

(1 citation statement)

References 33 publications

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“…This relationship states that a hard material exhibits a high Debye temperature. 17 Thus, it is worth noting that the variation of both temperature and pressure leads to the change of thermal vibration frequency of atoms in the material. 18 This behavior is in accordance with that reported for CuInS 2 , CuInSe 2 and CuInTe 2 compounds.…”

Section: Structural Propertiesmentioning

confidence: 99%

First-Principles Investigation of Structural, Thermal and Transport Properties of Anatase TiO2

Naffouti

Nasr

Meradji

et al. 2016

Journal of Elec Materi

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A theoretical calculation of the structural, thermal and transport properties of anatase titanium dioxide (TiO 2 ) was investigated with the help of density functional theory and Boltzmann theory. The fully optimized structure was obtained by minimizing the total energy. The variations of the volume (V), bulk modulus (B), Debye temperature (H), heat capacities at constant volume (C v ) and constant pressure (C p ), entropy (S), Grü neisen parameter (c) and thermal expansion coefficient (a) as a function of the pressure (P) and temperature (T) were all obtained and analyzed in detail. Boltzmann theory calculations have been used to evaluate important transport properties such as Seebeck coefficient (S), electrical conductivity (r), electronic thermal conductivity (K el ) and power factor (S 2 r) with respect to scattering time (s) as a function of chemical potential (l).

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Section: Structural Propertiesmentioning

confidence: 99%

First-Principles Investigation of Structural, Thermal and Transport Properties of Anatase TiO2

Naffouti

Nasr

Meradji

et al. 2016

Journal of Elec Materi

View full text Add to dashboard Cite

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Electronic band structure, thermodynamics and optical characteristics of BeO1−A (A = S, Se, Te) alloys: Insights from ab initio study

et al. 2019

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Prediction of optoelectronic properties for Be Zn Cd Se quaternary alloys :First-principles study

Slimani

Abid

Benchehima

2019

Optik

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Ab initio study of the structural, electronic, phase diagram, and thermal properties of cadium beryllium selenide mixed crystals

Cited by 6 publications

References 33 publications

First-Principles Investigation of Structural, Thermal and Transport Properties of Anatase TiO2

First-Principles Investigation of Structural, Thermal and Transport Properties of Anatase TiO2

Electronic band structure, thermodynamics and optical characteristics of BeO1−A (A = S, Se, Te) alloys: Insights from ab initio study

Prediction of optoelectronic properties for Be Zn Cd Se quaternary alloys :First-principles study

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Ab initio study of the structural, electronic, phase diagram, and thermal properties of cadium beryllium selenide mixed crystals

Cited by 6 publications

References 33 publications

First-Principles Investigation of Structural, Thermal and Transport Properties of Anatase TiO2

First-Principles Investigation of Structural, Thermal and Transport Properties of Anatase TiO2

Electronic band structure, thermodynamics and optical characteristics of BeO1−A (A = S, Se, Te) alloys: Insights from ab initio study

Prediction of optoelectronic properties for Be Zn Cd Se quaternary alloys :First-principles study

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Product

Resources

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Electronic band structure, thermodynamics and optical characteristics of BeO1−A (A = S, Se, Te) alloys: Insights from ab initio study