CALCULATING FUNDAMENTAL VIBRATIONAL FREQUENCIES OF RUTILE BY COMBINING AB-INITIO METHOD WITH GF MATRIX-METHOD

被引：0
|
作者：
LIN, LB
ZHENG, XY
机构：
来源：
INTERNATIONAL JOURNAL OF MODERN PHYSICS C-PHYSICS AND COMPUTERS | 1994年 / 5卷 / 02期
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中图分类号：
TP39 [计算机的应用];
学科分类号：
081203 ; 0835 ;
摘要：
Based on cluster model, we have calculated the fundamental vibrational frequencies of rutile by combining ab initio method and Wilson's GF-matrix method. In the calculation,we have introduced the concept of environment factor alpha to correct the force field of the cluster model. The results of calculation are in good agreement to the experimental data and the normal modes give us clear physical picture of the crystal vibration.
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页码：299 / 301
页数：3
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