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Structural, electronic and thermodynamic properties of Sr x Cd1−x O: A first-principles study.

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Title: Structural, electronic and thermodynamic properties of Sr x Cd1−x O: A first-principles study.
Authors: Labidi, M.1, Labidi, S.1, El Haj Hassan, F.2 hassan.f@ul.edu.lb, Boudjendlia, M.1, Bensalem, R.1
Source: Materials Science in Semiconductor Processing. Dec2013, Vol. 16 Issue 6, p1853-1858. 6p.
Subjects: Thermodynamics, Crystal structure, Strontium compounds, Density functional theory, Electronic structure, Ternary alloys
Abstract: Abstract: First principles calculations have been performed within the framework of density functional theory to investigate the structural, electronic and thermodynamic properties of Sr x Cd1−x O ternary alloys. The exchange-correlation potential for structural properties was calculated by the standard local density approximation (LDA) and GGA (PBE), a more accurate nonempirical density functional generalized gradient approximation (GGA), as proposed by Wu and Cohen [Physical Review B 73 (2006) 235116], while for electronic properties, the Engel and Vosko GGA (EVGGA) and the modified Becke–Johnson (MBJ) of the exchange-correlation energy and potential, respectively, are used. Deviation of the lattice constants from Vegard's law and bulk modulus from linear concentration dependence (LCD) were observed for the ternary alloys. The MBJ band gaps values agree well with the available experimental results. In addition the thermodynamic stability of the alloys was investigated by calculating the critical temperatures of alloys. [Copyright &y& Elsevier]
Copyright of Materials Science in Semiconductor Processing is the property of Pergamon Press - An Imprint of Elsevier Science 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: 90512951
AccessLevel: 6
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  Data: Structural, electronic and thermodynamic properties of Sr<subscript> x </subscript>Cd<subscript>1−x </subscript>O: A first-principles study.
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  Data: <searchLink fieldCode="AR" term="%22Labidi%2C+M%2E%22">Labidi, M.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Labidi%2C+S%2E%22">Labidi, 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><i> hassan.f@ul.edu.lb</i><br /><searchLink fieldCode="AR" term="%22Boudjendlia%2C+M%2E%22">Boudjendlia, M.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Bensalem%2C+R%2E%22">Bensalem, R.</searchLink><relatesTo>1</relatesTo>
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  Data: <searchLink fieldCode="JN" term="%22Materials+Science+in+Semiconductor+Processing%22">Materials Science in Semiconductor Processing</searchLink>. Dec2013, Vol. 16 Issue 6, p1853-1858. 6p.
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  Data: <searchLink fieldCode="DE" term="%22Thermodynamics%22">Thermodynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Crystal+structure%22">Crystal structure</searchLink><br /><searchLink fieldCode="DE" term="%22Strontium+compounds%22">Strontium compounds</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Electronic+structure%22">Electronic structure</searchLink><br /><searchLink fieldCode="DE" term="%22Ternary+alloys%22">Ternary alloys</searchLink>
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  Data: Abstract: First principles calculations have been performed within the framework of density functional theory to investigate the structural, electronic and thermodynamic properties of Sr x Cd1−x O ternary alloys. The exchange-correlation potential for structural properties was calculated by the standard local density approximation (LDA) and GGA (PBE), a more accurate nonempirical density functional generalized gradient approximation (GGA), as proposed by Wu and Cohen [Physical Review B 73 (2006) 235116], while for electronic properties, the Engel and Vosko GGA (EVGGA) and the modified Becke–Johnson (MBJ) of the exchange-correlation energy and potential, respectively, are used. Deviation of the lattice constants from Vegard's law and bulk modulus from linear concentration dependence (LCD) were observed for the ternary alloys. The MBJ band gaps values agree well with the available experimental results. In addition the thermodynamic stability of the alloys was investigated by calculating the critical temperatures of alloys. [Copyright &y& Elsevier]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Materials Science in Semiconductor Processing is the property of Pergamon Press - An Imprint of Elsevier Science 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.mssp.2013.07.011
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        Text: English
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      – SubjectFull: Strontium compounds
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      – SubjectFull: Density functional theory
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      – SubjectFull: Ternary alloys
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              Text: Dec2013
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