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First principles calculations of structural, electronic, optical and thermodynamic properties of PbS, SrS and their ternary alloys Pb1− x Sr x S

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Title: First principles calculations of structural, electronic, optical and thermodynamic properties of PbS, SrS and their ternary alloys Pb1− x Sr x S
Authors: Labidi, S.1, Labidi, M.1, Meradji, H.1 hmeradji@yahoo.fr, Ghemid, S.1, El Haj Hassan, F.2
Source: Computational Materials Science. Jan2011, Vol. 50 Issue 3, p1077-1082. 6p.
Subjects: Density functionals, Molecular structure, Electronic structure, Crystal optics, Thermodynamics, Sulfides, Semiconductors, Approximation theory
Abstract: Abstract: Using first-principle method, we investigate the structural, electronic, optical and thermodynamic properties of the strontium semiconductors Pb1− x Sr x S with 25%, 50% and 75% of Sr. The calculations are performed by using the full-potential linearized augmented plane wave (FP-LAPW) method. As exchange–correlation potential we used the generalized gradient approximation (GGA) of Perdew et al. The variation of the calculated equilibrium lattice constant versus concentration shows that a small deviation from Vegard’s law is clearly visible with downward bowing parameter equal to 0.009Å. The bulk modulus as a function of x for Pb1− x Sr x S alloy shows a significant deviation from the linear concentration dependence (LCD) with downward bowing equal to 6.62GPa. The different roles of structural and chemical effects on the gap bowing and its variation with composition are identified and discussed. In addition, density of states and optical properties were calculated and compared to the available experimental data and previous theoretical works. On the other hand, the thermodynamic stability of these alloys was investigated by calculating the excess enthalpy of mixing ΔH m as well as the phase diagram. [ABSTRACT FROM AUTHOR]
Copyright of Computational Materials Science is the property of Elsevier B.V. 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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An: 57076769
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  Data: First principles calculations of structural, electronic, optical and thermodynamic properties of PbS, SrS and their ternary alloys Pb<subscript>1−</subscript> <subscript>x</subscript> Sr <subscript>x</subscript> S
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  Data: <searchLink fieldCode="AR" term="%22Labidi%2C+S%2E%22">Labidi, S.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Labidi%2C+M%2E%22">Labidi, M.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Meradji%2C+H%2E%22">Meradji, H.</searchLink><relatesTo>1</relatesTo><i> hmeradji@yahoo.fr</i><br /><searchLink fieldCode="AR" term="%22Ghemid%2C+S%2E%22">Ghemid, S.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22El+Haj+Hassan%2C+F%2E%22">El Haj Hassan, F.</searchLink><relatesTo>2</relatesTo>
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  Data: <searchLink fieldCode="JN" term="%22Computational+Materials+Science%22">Computational Materials Science</searchLink>. Jan2011, Vol. 50 Issue 3, p1077-1082. 6p.
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  Data: <searchLink fieldCode="DE" term="%22Density+functionals%22">Density functionals</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+structure%22">Molecular structure</searchLink><br /><searchLink fieldCode="DE" term="%22Electronic+structure%22">Electronic structure</searchLink><br /><searchLink fieldCode="DE" term="%22Crystal+optics%22">Crystal optics</searchLink><br /><searchLink fieldCode="DE" term="%22Thermodynamics%22">Thermodynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Sulfides%22">Sulfides</searchLink><br /><searchLink fieldCode="DE" term="%22Semiconductors%22">Semiconductors</searchLink><br /><searchLink fieldCode="DE" term="%22Approximation+theory%22">Approximation theory</searchLink>
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  Data: Abstract: Using first-principle method, we investigate the structural, electronic, optical and thermodynamic properties of the strontium semiconductors Pb1− x Sr x S with 25%, 50% and 75% of Sr. The calculations are performed by using the full-potential linearized augmented plane wave (FP-LAPW) method. As exchange–correlation potential we used the generalized gradient approximation (GGA) of Perdew et al. The variation of the calculated equilibrium lattice constant versus concentration shows that a small deviation from Vegard’s law is clearly visible with downward bowing parameter equal to 0.009Å. The bulk modulus as a function of x for Pb1− x Sr x S alloy shows a significant deviation from the linear concentration dependence (LCD) with downward bowing equal to 6.62GPa. The different roles of structural and chemical effects on the gap bowing and its variation with composition are identified and discussed. In addition, density of states and optical properties were calculated and compared to the available experimental data and previous theoretical works. On the other hand, the thermodynamic stability of these alloys was investigated by calculating the excess enthalpy of mixing ΔH m as well as the phase diagram. [ABSTRACT FROM AUTHOR]
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  Data: <i>Copyright of Computational Materials Science is the property of Elsevier B.V. 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: 10.1016/j.commatsci.2010.11.004
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      – Code: eng
        Text: English
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      – SubjectFull: Molecular structure
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      – SubjectFull: Electronic structure
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      – SubjectFull: Crystal optics
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      – SubjectFull: Sulfides
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      – SubjectFull: Semiconductors
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      – SubjectFull: Approximation theory
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      – TitleFull: First principles calculations of structural, electronic, optical and thermodynamic properties of PbS, SrS and their ternary alloys Pb1− x Sr x S
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              Text: Jan2011
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