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《Journal of Huaibei Coal Industry Teachers College(Natural Science Edition)》 2009-04
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The Computation Study of BN Optical Frequency Coefficient

YANG Bao-hua1,LI Ying-lan2,WANG Hong-yan1(1.Department of Physics and Electronic Information,Huaibei Coal Industry Teachers College,235000,Huaibei,Anhui,China;2.School of Science,Beijing Institute of Technology,100081,Beijing,China)  
The structure model and data of the hexagonal lamellar Boron Nitride were studied by using pseudopotential plane-wave method,based on density functional theory.The polarizability of Boron Nitride was computed by the dielectrical ball model;for the BN′ s the low dielectric,the Lorentz effective electric field was modefied by considering the electric cloud overlap and infiltration effect;optical frequency coefficient of the Boron Nitride dielectrical was settled after considering its polarizability and the Lorentz effective electric field.Finally,with different modification factor λ,the result of calculation compares with the practice,it was found that when electric field modification factor λ → 0,the computed result was in accordance with the practice.
【Fund】: 国家自然科学基金项目(50706015);; 安徽省高校青年教师科研资助项目(2008jql072)
【CateGory Index】: O613.81
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