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dc.contributor.author王仁智
dc.contributor.author黄美纯
dc.date.accessioned2011-06-27T06:58:52Z
dc.date.available2011-06-27T06:58:52Z
dc.date.issued1990-03
dc.identifier.citation计算物理,1990(1):85-90zh_CN
dc.identifier.issn1001-246X
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/9833
dc.description.abstract【中文摘要】 本文研究LMTO能带计算中空原子球和空d态(未填充价电子的d态)的特征和作用。提出一种只在矩阵元计算中计入空d态和空原子球的p、d态的计算方案,在GaAs能带的实际计算中表明,该计算方法把通常求解的36×36阶久期方程减小为10×10阶,仍然得出合理的能带结构,然而,计算效率显著地提高。 【英文摘要】 The features and functions of both the empty atom -spheres and atomic empty d-states in linearized muffin tin orbital (LMTO) band structure calculations for sp3-semiconductors are investigated. A new approach, in which the states associated with atomic empty d states and empty- sphere p and d states are only incorprated in the evaluation of matrix elements is suggested. The method is spplied to study the band struture of gaAs as a test case. It is shown that the convantional secular determinant with a size ...zh_CN
dc.description.sponsorship国家自然科学基金zh_CN
dc.language.isozhzh_CN
dc.publisher《计算物理》编辑部zh_CN
dc.titleLMTO能带计算中空原子球和原子空d态的作用zh_CN
dc.title.alternativeEFFECT OF EMPTY ATOMIC SPHERES AND ATOMIC EMPTY d STATES ON THE BAND STRUCTURE IN sp~3 -SEMICONDUCTORSzh_CN
dc.typeArticlezh_CN


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