کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7961824 | 1513932 | 2013 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio calculations for the tetragonal PbZr0.5Ti0.5O3
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موضوعات مرتبط
مهندسی و علوم پایه
سایر رشته های مهندسی
مکانیک محاسباتی
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چکیده انگلیسی
Ab initio studies of structural, elastic and electronic properties of the tetragonal perovskite-type PbZr0.5Ti0.5O3 are presented using the pseudo-potential plane wave method within the density functional theory in generalized gradient approximation. The calculated equilibrium lattice parameters remain in a good agreement with the available experimental data. The bulk modulus obtained from the Birch-Murnaghan equation of state is calculated as it B0 = 170 GPa, and the gap energy Eg = 2.1-3.5 eV. The some differences between calculated and nominal charges exist for all atoms. The biggest ones are on the Pb ions. They are caused by hybridization of the Pb 6s and O 2p states. The influence of the strain on the averaged over directions Young modulus in the 0.1-0.3% range was studied.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 77, September 2013, Pages 399-402
Journal: Computational Materials Science - Volume 77, September 2013, Pages 399-402
نویسندگان
Renata Bujakiewicz-Koronska,