AN AB-INITIO PERTURBED ION STUDY OF BULK CERIA

被引：8
|
作者：
ANDRES, J
BELTRAN, A
机构：
[1] Department of Experimental Sciences, University Jaume I, 12080 Castelló
来源：
CHEMICAL PHYSICS LETTERS | 1994年 / 221卷 / 3-4期
关键词：
D O I：
10.1016/0009-2614(94)00232-0
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The ab initio perturbed ion method has been applied to CeO2 in order to characterize the geometric, mechanical, thermodynamic and electronic properties of the ground state of this system. The lattice parameter is found to be 535.3 pm, the bulk modulus is 5977 MPa, the lattice energy is - 9817.3 kJ mol-1 and the force constant associated with the breathing normal mode of the cerium hole is 46.2 kN m-1. The results are analyzed and compared with experimental data and previous theoretical results. The validity of the methodology is discussed.
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页码：249 / 254
页数：6
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