کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1814092 | 1025644 | 2008 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical investigations on KClxBr1âx, KClxI1âx and KBrxI1âx: A first-principles study
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موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Using first-principles total energy calculations within the full-potential linearized augmented plane wave (FP-LAPW) method, we have investigated the structural, electronic and thermodynamic properties of potassium halides (KClxBr1âx, KClxI1âx and KBrxI1âx), with x concentrations varying from 0% up to 100%. The effect of composition on lattice constants, bulk modulus, band gap and dielectric function was investigated. Deviations of the lattice constants from Vegard's law and the bulk modulus from linear concentration dependence (LCD) were observed for the three alloys. The microscopic origins of the gap bowing were explained by using the approach of Zunger and coworkers. On the other hand, the thermodynamic stability of these alloys was investigated by calculating the excess enthalpy of mixing ÎHm as well as the phase diagram.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 403, Issue 17, 1 August 2008, Pages 2773-2779
Journal: Physica B: Condensed Matter - Volume 403, Issue 17, 1 August 2008, Pages 2773-2779
نویسندگان
B. Amrani, A. Kazempoor, Sh. Khosravizadeh, F. El Haj Hassan, H. Akbarzadeh,