کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1591279 1515573 2016 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Mechanical, lattice dynamical and electronic properties of CeO2 at high pressure: First-principles studies
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد دانش مواد (عمومی)
پیش نمایش صفحه اول مقاله
Mechanical, lattice dynamical and electronic properties of CeO2 at high pressure: First-principles studies
چکیده انگلیسی
The elastic constants (Cij), bulk modulus (B), shear modulus (G) and elastic modulus (E) of cubic fluorite CeO2 under high pressure have been studied using the plane-wave pseudopotential method based on density functional theory. The calculated results show that the mechanical properties (Cij, B, G and E) of CeO2 increase with increasing pressure, and the phase transition of CeO2 occurs beyond the pressure of 130 GPa. From the calculated phonon spectrum using Parlinsk-Li-Kawasoe method, we found that CeO2 appears imaginary frequency at 140 GPa, which indicates phase transition. The energy band, density of states and charge density of CeO2 under high pressure are calculated using GGA+U method. It is found that the high pressure makes the electron delocalization and Ce-O covalent bonding enhanced. As pressure increases, the band gap between O2p and Ce4f states near the Fermi level increases, and CeO2 nonmetallic nature promotes. The present research results in a better understanding of how CeO2 responds to compression.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Communications - Volume 226, January 2016, Pages 8-12
نویسندگان
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