FP-LMTO method to calculate the structural, thermodynamic and optoelectronic properties of SixGe1-xC alloys
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Taylor & Francis
2014
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my.unimap-327252014-03-14T02:58:18Z FP-LMTO method to calculate the structural, thermodynamic and optoelectronic properties of SixGe1-xC alloys Mohammed Ameri N., Bouzouira Rabah, Khenata, Prof. Dr. Yarub, Al-Douri, Assoc. Prof. Dr. Bachir, Bouhafs Saad, Binomran lttnsameri@yahoo.fr khenata_rabah@yahoo.fr yarub@unimap.edu.my somran@ksu.edu.sa Alloys Bowing parameter FP-LMTO GeC SiC Link to publisher's homepage at www.taylorandfrancis.com The structural and electronic properties of the ternary Si xGe1-xC alloys have been calculated using the full-potential linear muffin-tin-orbital (FP-LMTO) method based on density functional theory within both local density approximation (LDA) and generalised gradient approximation (GGA). The calculated equilibrium lattice constants and bulk moduli are compared with previous results. The concentration dependence of the electronic band structure and the direct and indirect band gaps are investigated. Using the approach of Zunger and co-workers, the microscopic origins of the band gap bowing are investigated also. Moreover, the refractive index and the optical dielectric constant for SixGe1-xC are studied. The thermodynamic stability of the alloys of interest is investigated by means of the miscibility. This is the first quantitative theoretical prediction to investigate the effective masses, optical and thermodynamic properties for SixGe1-xC alloy, and still awaits experimental confirmations. 2014-03-14T02:58:18Z 2014-03-14T02:58:18Z 2013-11 Article Molecular Physics, vol. 111(21), 2013, pages 3208-3217 0026-8976 http://www.tandfonline.com/doi/abs/10.1080/00268976.2013.775517#.UyJvDT-Syyo http://dspace.unimap.edu.my:80/dspace/handle/123456789/32725 en Taylor & Francis |
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Universiti Malaysia Perlis |
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Asia |
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Malaysia |
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Universiti Malaysia Perlis |
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English |
| topic |
Alloys Bowing parameter FP-LMTO GeC SiC |
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Alloys Bowing parameter FP-LMTO GeC SiC Mohammed Ameri N., Bouzouira Rabah, Khenata, Prof. Dr. Yarub, Al-Douri, Assoc. Prof. Dr. Bachir, Bouhafs Saad, Binomran FP-LMTO method to calculate the structural, thermodynamic and optoelectronic properties of SixGe1-xC alloys |
| description |
Link to publisher's homepage at www.taylorandfrancis.com |
| author2 |
lttnsameri@yahoo.fr |
| author_facet |
lttnsameri@yahoo.fr Mohammed Ameri N., Bouzouira Rabah, Khenata, Prof. Dr. Yarub, Al-Douri, Assoc. Prof. Dr. Bachir, Bouhafs Saad, Binomran |
| format |
Article |
| author |
Mohammed Ameri N., Bouzouira Rabah, Khenata, Prof. Dr. Yarub, Al-Douri, Assoc. Prof. Dr. Bachir, Bouhafs Saad, Binomran |
| author_sort |
Mohammed Ameri |
| title |
FP-LMTO method to calculate the structural, thermodynamic and optoelectronic properties of SixGe1-xC alloys |
| title_short |
FP-LMTO method to calculate the structural, thermodynamic and optoelectronic properties of SixGe1-xC alloys |
| title_full |
FP-LMTO method to calculate the structural, thermodynamic and optoelectronic properties of SixGe1-xC alloys |
| title_fullStr |
FP-LMTO method to calculate the structural, thermodynamic and optoelectronic properties of SixGe1-xC alloys |
| title_full_unstemmed |
FP-LMTO method to calculate the structural, thermodynamic and optoelectronic properties of SixGe1-xC alloys |
| title_sort |
fp-lmto method to calculate the structural, thermodynamic and optoelectronic properties of sixge1-xc alloys |
| publisher |
Taylor & Francis |
| publishDate |
2014 |
| url |
http://dspace.unimap.edu.my:80/dspace/handle/123456789/32725 |
| _version_ |
1643796965503270912 |
| score |
13.251813 |