scholarly journals Electronics structure and optical properties of SrPbO3 and SrPb0.94Fe0.06O3: A first principle approach

2020 ◽  
Vol 2 (5) ◽  
pp. 573-580 ◽  
2021 ◽  
Vol 299 ◽  
pp. 122139
Author(s):  
Yan Liu ◽  
Lanlan Li ◽  
Qiaoling Li ◽  
Xinghua Zhang ◽  
Zunming Lu ◽  
...  

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Nguyen Thi Han ◽  
Vo Khuong Dien ◽  
Ming-Fa Lin

AbstractLi2SiO3 compound exhibits unique electronic and optical properties. The state-of-the-art analyses, which based on first-principle calculations, have successfully confirmed the concise physical/chemical picture and the orbital bonding in Li–O and Si–O bonds. Especially, the unusual optical response behavior includes a large red shift of the onset frequency due to the extremely strong excitonic effect, the polarization of optical properties along three-directions, various optical excitations structures and the most prominent plasmon mode in terms of the dielectric functions, energy loss functions, absorption coefficients and reflectance spectra. The close connections of electronic and optical properties can identify a specific orbital hybridization for each distinct excitation channel. The presented theoretical framework will be fully comprehending the diverse phenomena and widen the potential application of other emerging materials.


2016 ◽  
Vol 244 ◽  
pp. 181-186 ◽  
Author(s):  
Hai-Xia Cheng ◽  
Xiao-Xu Wang ◽  
Yao-Wen Hu ◽  
Hong-Quan Song ◽  
Jin-Rong Huo ◽  
...  

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