First Principles Study on Electronic Structure of PbFe0.5Nb0.5O3 |
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作者姓名: | 王春雷 赵明磊 张家良 |
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作者单位: | [1]SchoolofPhysicsandMicroelectronics,ShandongUniversity,Jinan250100//LaboratoryofSolidStateMicrostructures,NanjingUniversity,Nanjing210008 [3]SchoolofPhysicsandMieroeleetronies,ShandongUniversity,Jinan250100 |
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摘 要: | The full potential linearized augmented plane wave (FLAPW) method is used to study the crystal structure and electronic structure properties of PbFeo.5 Nbo.5O3 (PFN). The optimized crystal structure, density of states, band structure and electron density distribution have been obtained to understand the ferroelectric behaviour of PFN.The analysis result of the density of states shows there is an obvious change of Nbd states in the paraelectric-to-ferroelectric phase transition. The polarization result shows that the contribution to ferroelectricity of Nb atoms is larger than that of Fe atoms. In ferroelectric phase there is a hybridization of Fed-Op and Nbd-Opin ferroelectric PFN. This is consistent with the result of the electronic band structure. This hybridization is responsible for the tendency to its ferroelectricity.
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关 键 词: | 电子结构 PbFe0.5Nb0.5O3 钙钛矿 FLAPW法 晶体结构 |
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