首页|期刊导航|物理学报|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∗

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

英文摘要

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)

10.7498/aps.64.224218

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