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STRUCTURAL, ELECTRONIC, OPTICAL AND THERMODYNAMIC PROPERTIES OF PbS, PbSe AND THEIR TERNARY ALLOY PbS1-xSex.

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Title: STRUCTURAL, ELECTRONIC, OPTICAL AND THERMODYNAMIC PROPERTIES OF PbS, PbSe AND THEIR TERNARY ALLOY PbS1-xSex.
Authors: LABIDI, M.1, MERADJI, H.1 hmeradji@yahoo.fr, GHEMID, S.1, LABIDI, S.1, EL HAJ HASSAN, F.2
Source: Modern Physics Letters B. 3/20/2011, Vol. 25 Issue 7, p473-486. 14p. 5 Charts, 5 Graphs.
Subjects: Ternary alloys, Lead alloys, Electronic structure, Optical properties, Thermodynamics, Enthalpy, Density functionals
Abstract: On the basis of ab initio calculations employing density functional theory (DFT), we investigate the structural, electronic, optical and thermodynamic properties of two binaries: PbS and PbSe in rock-salt structures. In addition, several compositions with various ordered structures of PbS1-xSex alloys were studied. The calculations were performed using the full potential linearized augmented plane wave (FP-LAPW) method within the generalized gradient approximation (GGA). Various quantities, such as equilibrium lattice constants, bulk modulus, band structures and refractive index for all Se-concentrations are presented. The microscopic origins of the gap bowing were explained by using the approach of Zunger and coworkers. On the other hand, the thermodynamic stability of these alloys was investigated by calculating the excess enthalpy of mixing ΔHm as well as the phase diagram. [ABSTRACT FROM AUTHOR]
Copyright of Modern Physics Letters B is the property of World Scientific Publishing Company and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Data: <searchLink fieldCode="JN" term="%22Modern+Physics+Letters+B%22">Modern Physics Letters B</searchLink>. 3/20/2011, Vol. 25 Issue 7, p473-486. 14p. 5 Charts, 5 Graphs.
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  Data: <searchLink fieldCode="DE" term="%22Ternary+alloys%22">Ternary alloys</searchLink><br /><searchLink fieldCode="DE" term="%22Lead+alloys%22">Lead alloys</searchLink><br /><searchLink fieldCode="DE" term="%22Electronic+structure%22">Electronic structure</searchLink><br /><searchLink fieldCode="DE" term="%22Optical+properties%22">Optical properties</searchLink><br /><searchLink fieldCode="DE" term="%22Thermodynamics%22">Thermodynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Enthalpy%22">Enthalpy</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functionals%22">Density functionals</searchLink>
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  Data: On the basis of ab initio calculations employing density functional theory (DFT), we investigate the structural, electronic, optical and thermodynamic properties of two binaries: PbS and PbSe in rock-salt structures. In addition, several compositions with various ordered structures of PbS1-xSex alloys were studied. The calculations were performed using the full potential linearized augmented plane wave (FP-LAPW) method within the generalized gradient approximation (GGA). Various quantities, such as equilibrium lattice constants, bulk modulus, band structures and refractive index for all Se-concentrations are presented. The microscopic origins of the gap bowing were explained by using the approach of Zunger and coworkers. On the other hand, the thermodynamic stability of these alloys was investigated by calculating the excess enthalpy of mixing ΔHm as well as the phase diagram. [ABSTRACT FROM AUTHOR]
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  Data: <i>Copyright of Modern Physics Letters B is the property of World Scientific Publishing Company and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1142/S0217984911025729
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        Text: English
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      – SubjectFull: Ternary alloys
        Type: general
      – SubjectFull: Lead alloys
        Type: general
      – SubjectFull: Electronic structure
        Type: general
      – SubjectFull: Optical properties
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      – SubjectFull: Thermodynamics
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      – SubjectFull: Enthalpy
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      – SubjectFull: Density functionals
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      – TitleFull: STRUCTURAL, ELECTRONIC, OPTICAL AND THERMODYNAMIC PROPERTIES OF PbS, PbSe AND THEIR TERNARY ALLOY PbS1-xSex.
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              Text: 3/20/2011
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