| Sr2Mn2CuAs2O2的第一性原理计算研究 |
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| 引用本文： | 肖鹏.Sr2Mn2CuAs2O2的第一性原理计算研究[J].江汉大学学报(自然科学版),2011,39(4):14-16. |
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| 作者姓名： | 肖鹏 |
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| 作者单位： | 武汉理工大学理学院,湖北武汉,430070 |
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| 基金项目： | 武汉理工大学自主创新研究基金在校研究生创新研究项目 |
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| 摘 要： | 基于第一性原理计算,研究了3种不同结构的同组分物质Sr2Mn2CuAs2O2的电子能带结构及物质总能量,并探讨了Sr2Mn2CuAs2O2可能的最稳定结构.结果表明,3种不同结构的Sr2Mn2CuAs2O2材料均表现出金属性,且主要是具有Mn原子的层状结构起导电作用.其中同时含有CuO2层面与Mn2As2四面体层,并具...
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| 关 键 词： | Sr2Mn2CuAs2O2 金属性 稳定 合成 |
First-principles Study of Sr_2Mn_2CuAs_2O_2 |
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| XIAO Peng.First-principles Study of Sr_2Mn_2CuAs_2O_2[J].Journal of Jianghan University:Natural Sciences,2011,39(4):14-16. |
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| Authors: | XIAO Peng |
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| Institution: | XIAO Peng(School of Sciences,Wuhan University of Technology,Wuhan 430070,Hubei,China) |
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| Abstract: | Based on first-principle calculations,the electronic band structure and total energy of three different structural Sr2Mn2CuAs2O2 with the same components have been studied in this pa-per,and the most stable structure of Sr2Mn2CuAs2O2 has also been discussed.The results show that three different structural Sr2Mn2CuAs2O2 are metallic,and the conductive effect is mainly on layered structure with Mn atoms.The I4/mmm structural Sr2Mn2CuAs2O2 material,which contains CuO2 layer and Mn2As2 layer owns the lowest tot... |
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| Keywords: | Sr2Mn2CuAs2O2 metallicity stability synthesis |
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