کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5488169 | 1524073 | 2017 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Computational investigations of the band structure and thermodynamic properties of calcium-doped BaS using the FP-LAPW approach
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک اتمی و مولکولی و اپتیک
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
In this work, the full-potential linearized augmented plane wave (FP-LAPW) method was used to calculate the structural, electronic, thermal and thermodynamic properties of BaS and CaS compounds and their ternary mixtures, Ba1âxCaxS. The local-density approximation (LDA), the Wu-Cohen generalized gradient approximation (WC-GGA) and the Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA) were used as the exchange-correlation potential. Moreover, the modified Becke-Johnson approximation was also used for the band structure calculations. We examined the composition effect on the lattice constants, bulk modulus and band gap. The microscopic origins of the band gap bowing were characterized in detail using the approach of Zunger and colleagues. Pressure and temperature effects on the lattice parameter, heat capacity, Debye temperature, Grüneisen parameter, and thermal expansion coefficient were predicted using the quasi-harmonic Debye model. The thermodynamic stability of these alloys was investigated by calculating the excess enthalpy of mixing, âHm, and the phase diagram. It was shown that these alloys are stable at high temperature.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chinese Journal of Physics - Volume 55, Issue 2, April 2017, Pages 367-377
Journal: Chinese Journal of Physics - Volume 55, Issue 2, April 2017, Pages 367-377
نویسندگان
B. Amimour, M. Slimani, C. Sifi, R. Khémissi, H. Meradji, S. Ghemid, S. Bin Omran, R. Khenata,