赝势对计算石墨烯声子谱线的第一性原理研究
THE INFLUENCE OF THE DIFFERENT PSEUDOPOTENTIALS ON CALCULATIONS OF THE PHONON SPECTRUM FOR GRAPHENE:A FIRST-PRINCIPLES STUDY 郭富强;王艳丽;尹国盛; 1:郑州工业应用技术学院 2:河南建筑职业技术学院 摘要(Abstract)：

石墨烯是理论与实验方面研究的热点,而探究其声子谱线结构又为研究力学、热力学等提供基础.本文采用基于密度泛函理论的第一性原理,运用不同的交换关联和赝势方法,计算了石墨烯以及石墨的声子谱线.对比研究发现:在声子谱低频率阶段,不同的赝势计算的结果差别很小;而在声子谱的高频率阶段,不同赝势计算的结果差别显著.相对于GGA交换关联,LDA交换关联计算的高频光学支有所软化,计算结果与实验值更加接近.相对于US赝势方法,PAW赝势方法计算的结果与实验值更加接近.综合比较,PAW-LDA赝势的计算结果与实验值最为接近.

关键词(KeyWords)： 声子谱;;石墨烯;;赝势

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基金项目(Foundation): 河南省科技发展计划基础与前沿技术研究项目(项目编号:132300410142);;河南省教师教育教改研究项目(项目编号:2014-JSJYYB-008);;郑州工业应用技术学院教改项目(项目编号:JG-150029)

作者(Author): 郭富强;王艳丽;尹国盛;

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