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Structural and thermodynamic properties of Alumina | ||
| Chemistry of Solid Materials | ||
| مقاله 1، دوره 1، شماره 2، تیر 2013، صفحه 15-24 اصل مقاله (1.69 M) | ||
| نویسنده | ||
| Seyed Javad Mousavi* | ||
| چکیده | ||
| We have investigated the electronic structure and thermodynamic properties of supercell of the -Al2O3 by first-principles calculation in framework of density functional theory (DFT) and full potential linearized augmented plane wave (FP-LAPW) with generalized gradient approximation (GGA) and by quasi-harmonic Debye model. Our calculated value for direct band gap of α-Al2O3 is 7.2 eV which is very close to its experimental measurement. Through the quasi-harmonic Debye model, in which the phononic effects are considered, we have obtained successfully the thermodynamic parameters including the relative volume and heat capacity over a pressure range 0-70 Gpa and a wide temperature range of 0-2000 K. | ||
| کلیدواژهها | ||
| Band structure; Electric and thermodynamics properties; Density functional theory | ||
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آمار تعداد مشاهده مقاله: 2,167 تعداد دریافت فایل اصل مقاله: 3,023 |
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