Bibliographic Details
| 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] |
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| Database: |
Engineering Source |
