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Influences of neutral oxygen vacancies and E1'centers on α-quartz |
| Li Hui-Ran (李会然)a, Cheng Xin-Lu (程新路)a b, Zhang Hong (张红)a c, Zhao Feng (赵峰)d |
a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
b Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610065, China;
c College of Physical Science and Technology, Sichuan University, Chengdu 610065, China;
d Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China |
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Abstract Our calculations demonstrate that the concentration of neutral oxygen vacancies can affect the geometrical structrue, electronic structure, and optical properties of α -quartz. Moreover, the distribution of the neutral oxygen divacancy can also exert some influence on the properties of α -quartz. The dissimilarity and similarities are presented in the corresponding density of state (DOS) and absorption spectrum. In addition, when a higher defect concentration is involved in α -quartz, the influence of E1' center on the geometry of α -quartz becomes more significant. However, the introduction of an E1' center barely results in any improvement compared with the influence produced by the corresponding neutral defect.
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Received: 17 March 2015
Revised: 28 June 2015
Accepted manuscript online:
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PACS:
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61.72.-y
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(Defects and impurities in crystals; microstructure)
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42.70.Ce
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(Glasses, quartz)
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71.90.+q
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(Other topics in electronic structure)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11176020 and 11374217) and the Doctoral Program of Higher Education of China (Grant No. 20100181110080). |
Corresponding Authors:
Cheng Xin-Lu
E-mail: chengxl@scu.edu.cn
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Cite this article:
Li Hui-Ran (李会然), Cheng Xin-Lu (程新路), Zhang Hong (张红), Zhao Feng (赵峰) Influences of neutral oxygen vacancies and E1'centers on α-quartz 2015 Chin. Phys. B 24 106105
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