学科分类
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1 个结果
  • 简介:TheelectronicstructuresofCuS2,CuSe2andCuTe2withpyritestructures,withintheframeworkthedensity-functionaltheoryhavebeeninvestigated.ThecalculatedresultsexplainedtherecentexperimentalresultswhichshowthatthereisnoclearindicationofstrongelectroncorrelationsintheelectronicpropertiesofCupyrites,duetothedominantchalcogenpcharacterratherthandcharacteristicofCuattheFermilevel.

  • 标签: 从头算 黄铜矿 电子结构 CuS2 CuSe2 CuTe2