Electronic Structure and Optical Properties of Semiconducting Orthorhombic BaSi2
CHENG Zheng-Ze1,2, CHENG Ze1, XU Bin3
1Department of Physics, Huazhong University of Science and Technology, Wuhan 4300742Department of Physics, Xianning College, Xianning 4370053North China Institute of Water Conservancy and Hydroelectric Power, Zhengzhou 450011
Electronic Structure and Optical Properties of Semiconducting Orthorhombic BaSi2
CHENG Zheng-Ze1,2;CHENG Ze1;XU Bin3
1Department of Physics, Huazhong University of Science and Technology, Wuhan 4300742Department of Physics, Xianning College, Xianning 4370053North China Institute of Water Conservancy and Hydroelectric Power, Zhengzhou 450011
摘要Full potential linearized augmented plane wave (FPLAPW) method calculations are carried out for semiconducting orthorhombic BaSi2. The optical properties and the origin of the different optical transitions are investigated. Our calculated band gap of 1.0918eV is indirect, which is in good agreement with the experimental result. The bonds between Ba and Si are considered to be electrovalent bond. The anisotropy in the imaginary part ε2(ω) and real part ε1 (ω) of the optical dielectric tensor are analysed. The contributions of various transition peaks are explained from the imaginary part of the dielectric function.
Abstract：Full potential linearized augmented plane wave (FPLAPW) method calculations are carried out for semiconducting orthorhombic BaSi2. The optical properties and the origin of the different optical transitions are investigated. Our calculated band gap of 1.0918eV is indirect, which is in good agreement with the experimental result. The bonds between Ba and Si are considered to be electrovalent bond. The anisotropy in the imaginary part ε2(ω) and real part ε1 (ω) of the optical dielectric tensor are analysed. The contributions of various transition peaks are explained from the imaginary part of the dielectric function.
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2007, Vol. 24 
