کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5026345 | 1369864 | 2016 | 30 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Electronic, optical and elastic properties of cubic perovskite CsPbI3: Using first principles study
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موضوعات مرتبط
مهندسی و علوم پایه
سایر رشته های مهندسی
مهندسی (عمومی)
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Structural stability and also elastic, electronic, and optical properties of cubic perovskite CsPbI3 are calculated using the full-potential linearized augmented plane wave method (FP-LAPW) based on density functional theory (DFT). The exchange-correlation potential is evaluated using the local density approximation (LDA), generalized gradient approximation (GGA) and coupling it with modified Becke-Johnson exchange potential (mbj-GGA). The calculated structural properties such as equilibrium lattice constant, the bulk modulus and its pressure derivative are in good agreement with the available data. The elastic properties such as elastic constants, anisotropy factor, shear modulus, Young's modulus and Poisson's ratio are calculated as well. The calculations of electronic band structure and density of states demonstrate that this compound has a direct energy band gap in R symmetry point about 1.56Â eV and 1.879Â eV by GGA and mbj-GGA respectively. The optical diagrams such as the real and imaginary parts of dielectric function, absorption, refractive index and electron energy loss, in different pressure, are calculated in [0-15Â eV] energy range.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Optik - International Journal for Light and Electron Optics - Volume 127, Issue 23, December 2016, Pages 11433-11443
Journal: Optik - International Journal for Light and Electron Optics - Volume 127, Issue 23, December 2016, Pages 11433-11443
نویسندگان
Mahsa Afsari, Arash Boochani, Mohammadreza Hantezadeh,