C掺杂金红石相TiO2的电子结构和光学性质的第一性原理研究∗OA北大核心CSCDCSTPCD
Electronic structure and optical prop erties of C dop ed rutile TiO2:the first-principles calculations
The lattice parameters and band-gap of native rutile TiO2 are investigated by the first-principles calculations of local density approximation+U method with different U values for Ti-3d (0 6 U 6 9 eV). The electronic structures and optical properties of different content C doped rutile TiO2 systems are also studied by the same method with appropriate U values. The calculations results show that the lattice parameters and band-gaps of TiO2 increase with the i…查看全部>>
潘凤春;林雪玲;陈焕铭
宁夏大学物理电气信息学院,银川 750021宁夏大学物理电气信息学院,银川 750021宁夏大学物理电气信息学院,银川 750021
第一性原理TiO2C掺杂光学性质
first-principlesTiO2C dopedoptical properties
《物理学报》 2015 (22)
1-9,9
宁夏大学自然科学基金(批准号:ZR1417)资助的课题.?* Project supported by the Natural Science Foundation of Ningxia University, China (Grant No. ZR1417)
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