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�������պ����ѧѧ�� 2007, Vol. 33 Issue (06) :748-751    DOI:
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˳����PbTiO3����ĵ��ӽṹ�͹�ѧ����
����, ��ǿ*
�������պ����ѧ ��ѧԺ, ���� 100083
Electronic and optical properties of PbTiO3 cubic phase
Bai Yu, Chen Qiang*
School of Science, Beijing University of Aeronautics and Astronautics, Beijing 100083, China

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ժҪ Ӧ��ȫ��������ƽ�沨׺�ӷ��������羧������Ǧ��˳��������ĵ����ܴ��ṹ��̬�ܶȡ������ܶȷֲ������˼���.�ܴ��ṹ�ļ�������������˳���ྦྷ��PbTiO3Ϊֱ�Ӵ�϶�İ뵼��,��϶��СΪ1.7�LeV.ͨ��̬�ܶȺ͵����ܶȵļ���������,�õ��۴��͵����ĵ���������,����ָ��Tiԭ�Ӻ�Oԭ�Ӵ��ڽ�ǿ�Ĺ��ۼ���.�ڵ��ӽṹ�ļ��������,����õ�����ʵ����ϽϺõ�PbTiO3����Ľ�纯����ʵ�����鲿,�������鲿����Ӧ���ܴ�ԾǨ,���õ��������Ĺ�ѧ���ʵIJ���(��ѧ����ϵ���������ʡ�����ϵ����������ʧ���ߡ�������).
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Abstract�� Using FP-LAPW (full potential linear augment plane wave) method, the electronic band structure, DOS (density of states), and charge density contours of ferroelectric PbTiO3 bulk in cubic paraelectric phase were calculated with GGA (generalized gradient approximation) exchange correlation. Band structure calculations show that a directed band gap of 1.7�LeV at ���� point in the first Brillouin zone. The results from analyzing the DOS and charge density contours show that the bonding between Ti and O atom is covalent. The optical properties of PbTiO3 were also discussed according to the result of the electronic structure. The dielectric function, reflectivity, refractive index, extinction coefficient, absorption coefficient, and the energy loss spectrum were presented
Keywords�� PbTiO3   energy band   first principle   electronic structure   optical properties     
Received 2006-07-26;
About author: �� ��(1982-),��, ɽ����ͬ��,˶ʿ��,qchen@buaa.edu.cn.
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����, ��ǿ.˳����PbTiO3����ĵ��ӽṹ�͹�ѧ����[J]  �������պ����ѧѧ��, 2007,V33(06): 748-751
Bai Yu, Chen Qiang.Electronic and optical properties of PbTiO3 cubic phase[J]  JOURNAL OF BEIJING UNIVERSITY OF AERONAUTICS AND A, 2007,V33(06): 748-751
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http://bhxb.buaa.edu.cn//CN/     ��     http://bhxb.buaa.edu.cn//CN/Y2007/V33/I06/748
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