Density functional study for structure and electronic properties of FeS2 （100）

来源 :中国有色金属学会会刊：英文版 | 被引量 : 0次 | 上传用户：energ10

【摘要】

：

The electronic properties of FeS2 (100) surface were studied by using a density-functional theory(DFT) method. The very stable (100) surface does not give any s

【作者】

：

邱冠周肖奇胡岳华覃文庆

【机构】

：

SchoolofResourceProcessingandBioengineering

【出处】

：

中国有色金属学会会刊：英文版

【发表日期】

：

2003年5期

【关键词】

：

FeS2 黄铁矿 DFT 密度功能理论表面能表面电子结构 density functional theory(DFT) surface energy e

【基金项目】

：

国家自然科学基金

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The electronic properties of FeS2 (100) surface were studied by using a density-functional theory(DFT) method. The very stable (100) surface does not give any significant geometric relaxation and can be regarded as a simple termination of the bulk structu

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Density functional study for structure and electronic properties of FeS2 （100）

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