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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]
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Database: Engineering Source
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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]
ISSN:13698001
DOI:10.1016/j.mssp.2013.07.011