کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1505092 993752 2012 11 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Theoretical prediction of the structural, elastic, electronic, optical and thermal properties of the cubic perovskites CsXF3 (X = Ca, Sr and Hg) under pressure effect
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد سرامیک و کامپوزیت
پیش نمایش صفحه اول مقاله
Theoretical prediction of the structural, elastic, electronic, optical and thermal properties of the cubic perovskites CsXF3 (X = Ca, Sr and Hg) under pressure effect
چکیده انگلیسی

Some physical properties of the cubic perovskites CsXF3 (X = Ca, Sr and Hg) have been investigated using pseudopotential plane-wave method based on the density functional theory. The calculated lattice parameters within GGA and LDA agree reasonably with the available experimental data. The elastic constants and their pressure derivatives are predicted using the static finite strain technique. We derived the bulk and shear moduli, Young's modulus, Poisson's ratio and Lamé’s constants for ideal polycrystalline aggregates. The analysis of B/G ratio indicates that CsXF3 (X = Ca, Sr and Hg) are ductile materials. The thermal effect on the volume, bulk modulus, heat capacity and Debye temperature was predicted.

Figure optionsDownload as PowerPoint slide

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Sciences - Volume 14, Issue 7, July 2012, Pages 903–913
نویسندگان
, , , , , , , ,