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Structural, electronic, thermodynamic and optical properties of SrS1− x O x mixed crystals

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Title: Structural, electronic, thermodynamic and optical properties of SrS1− x O x mixed crystals
Authors: Labidi, S.1, Labidi, M.1, Meradji, H.1 hmeradji@yahoo.fr, Ghemid, S.1, El Haj Hassan, F.2
Source: Physica B. Nov2009, Vol. 404 Issue 21, p4100-4105. 6p.
Subjects: Molecular structure, Electronic structure, Thermodynamics, Optical properties, Strontium compounds, Density functionals, Lattice theory, Band gaps, Elasticity
Abstract: Abstract: The structural, electronic and thermodynamic properties of the SrS1– x O x ternary mixed crystals have been studied using the ab initio full potential linearized augmented plane wave (FP-LAPW) method within density functional theory. The effect of composition on lattice parameter, bulk modulus and band gap was investigated. The lattice constants from Vegard''s law and the bulk modulus from linear concentration dependence were observed for the alloys. The microscopic origins of the gap bowing were explained by using the approach of Zunger and co-workers. The thermodynamic stability of these alloys was investigated by calculating the excess enthalpy of mixing as well as the phase diagram. In addition to FP-LAPW method, the composition dependence of the refractive index and the dielectric constant was studied by different models. [Copyright &y& Elsevier]
Copyright of Physica B 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.)
Database: Engineering Source
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DbLabel: Engineering Source
An: 44829506
AccessLevel: 6
PubType: Academic Journal
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  Group: Ti
  Data: Structural, electronic, thermodynamic and optical properties of SrS<subscript>1−</subscript> <subscript>x</subscript> O <subscript>x</subscript> mixed crystals
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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="%22Physica+B%22">Physica B</searchLink>. Nov2009, Vol. 404 Issue 21, p4100-4105. 6p.
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  Data: <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="%22Thermodynamics%22">Thermodynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Optical+properties%22">Optical properties</searchLink><br /><searchLink fieldCode="DE" term="%22Strontium+compounds%22">Strontium compounds</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functionals%22">Density functionals</searchLink><br /><searchLink fieldCode="DE" term="%22Lattice+theory%22">Lattice theory</searchLink><br /><searchLink fieldCode="DE" term="%22Band+gaps%22">Band gaps</searchLink><br /><searchLink fieldCode="DE" term="%22Elasticity%22">Elasticity</searchLink>
– Name: Abstract
  Label: Abstract
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  Data: Abstract: The structural, electronic and thermodynamic properties of the SrS1– x O x ternary mixed crystals have been studied using the ab initio full potential linearized augmented plane wave (FP-LAPW) method within density functional theory. The effect of composition on lattice parameter, bulk modulus and band gap was investigated. The lattice constants from Vegard''s law and the bulk modulus from linear concentration dependence were observed for the alloys. The microscopic origins of the gap bowing were explained by using the approach of Zunger and co-workers. The thermodynamic stability of these alloys was investigated by calculating the excess enthalpy of mixing as well as the phase diagram. In addition to FP-LAPW method, the composition dependence of the refractive index and the dielectric constant was studied by different models. [Copyright &y& Elsevier]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Physica B 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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RecordInfo BibRecord:
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      – Type: doi
        Value: 10.1016/j.physb.2009.07.168
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      – Code: eng
        Text: English
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        PageCount: 6
        StartPage: 4100
    Subjects:
      – SubjectFull: Molecular structure
        Type: general
      – SubjectFull: Electronic structure
        Type: general
      – SubjectFull: Thermodynamics
        Type: general
      – SubjectFull: Optical properties
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      – SubjectFull: Strontium compounds
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      – SubjectFull: Density functionals
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      – SubjectFull: Lattice theory
        Type: general
      – SubjectFull: Band gaps
        Type: general
      – SubjectFull: Elasticity
        Type: general
    Titles:
      – TitleFull: Structural, electronic, thermodynamic and optical properties of SrS1− x O x mixed crystals
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              Text: Nov2009
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              Y: 2009
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