کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
8160178 1525104 2018 24 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Specific features of structural, electronic, optical and elastic properties of the cubic calcium pyroniobate Ca2Nb2O7 crystals
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
Specific features of structural, electronic, optical and elastic properties of the cubic calcium pyroniobate Ca2Nb2O7 crystals
چکیده انگلیسی
Using first principles density functional theory (DFT) calculation, the structural, electronic, optical and elastic properties of cubic Ca2Nb2O7 pyrochlore oxide is studied by highly accurate full potential augmented plane wave method with GGA+U approximation. The calculated lattice parameter is in good agreement with available experimental data. The electronic band structure calculations reveal that Ca2Nb2O7 has direct energy band. For the understanding of optical properties of Ca2Nb2O7, absorption coefficient, dielectric constant, energy loss function, reflectivity, refractive index, extension coefficient and optical conductivity are also calculated for 0-12 eV. A study of elastic properties for cubic pyrochlore oxide (Ca2Nb2O7) is also conducted within a frameowork of DFT calculations. The stress strain method is used for the determination of elastic constants (C11, C12 and C44) in cubic phase. Hence, bulk, shear and Young's modulus along with Debye temperature, elastic anisotropy factors and Poisson's ratio are calculated successfully. Furthermore, pressure dependence of transverse and longitudinal wave velocities for cubic pyrochlore oxide (Ca2Nb2O7) are also calculated for the first time.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 545, 15 September 2018, Pages 69-75
نویسندگان
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