Calculating Fundamental Vibrational Frequencies of Rutile by Combining Ab Initio Method with GF Matrix Method

Lin Libin and Zheng Xiangyin
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Lin Libin: Department of Physics, Sichuan University, Chengdu, Sichuan 610064, P.R China
Zheng Xiangyin: Department of Physics, Sichuan University, Chengdu, Sichuan 610064, P.R China

International Journal of Modern Physics C (IJMPC), 1994, vol. 05, issue 02, 299-301

Abstract: 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 α 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.

Date: 1994
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DOI: 10.1142/S0129183194000362

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