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�������պ����ѧѧ�� 2005, Vol. 31 Issue (02) :251-254    DOI:
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�����ѿ���TiO2�ĵ�һԭ�����
�ܺ��1, �ƺ���2, ��ǿ1*
1. �������պ����ѧ ��ѧԺ, ���� 100083;
2. �����ѧԺ?����ϵ, ��� 300400
��Ab initio�� calculations of anatase TiO2
Cao Honghong1, Huang Haibo2, Chen Qiang1*
1. School of Science, Beijing University of Aeronautics and Astronautics, Beijing 100083, China;
2. �������պ����ѧ?��ѧԺ, ���� 100083

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Abstract�� When photoelectrochemical cell possessing an anode of TiO2 was reported, photocatalysis has developed into a major area of intensive investigation. The results of the self-consistent calculations on the anatase phase of TiO2 was presented. The calculations were performed using the full potential-linearized augmented plane wave method (FPLAPW) in the framework of the density functional theory (DFT). The fully optimized structure, obtained by minimizing the total energy and atomic forces, is in good agreement with experiment. Electronic structures were calculated such as band structure and X-ray spectra,etc.
Keywords�� electronic structure   anatase   ��ab initio��   density functional theory   optimized structure     
Received 2004-06-20;
Fund:

������Ȼ��ѧ����������Ŀ(50201002)

About author: �ܺ��(1980-),Ů,�ӱ�������,��ʿ��, buaachh@sohu.com.
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�ܺ��, �ƺ���, ��ǿ.�����ѿ���TiO2�ĵ�һԭ�����[J]  �������պ����ѧѧ��, 2005,V31(02): 251-254
Cao Honghong, Huang Haibo, Chen Qiang.��Ab initio�� calculations of anatase TiO2[J]  JOURNAL OF BEIJING UNIVERSITY OF AERONAUTICS AND A, 2005,V31(02): 251-254
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