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Mg_2Si同质异相体的平衡结构、状态方程和声子谱研究
  • ISSN号：1003-0972
  • 期刊名称：《信阳师范学院学报：自然科学版》
  • 时间：0
  • 分类：O731[理学—晶体学]
  • 作者机构：[1]信阳师范学院物理电子工程学院,河南信阳464000, [2]洛阳师范学院物理与电子信息学院,河南洛阳471000
  • 相关基金：国家自然科学基金项目（11005088 11047186）; 河南省基础与前沿技术研究计划项目（102300410241）
作者： 陈东[1], 彭枫[2], 贾永雷[1]
关键词： 半导体, 从头算, 点阵常数, 声子谱, semiconductors, ab initio calculations, lattice constants, phonon dispersion curve
中文摘要：

在第一原理框架下,采用赝势平面波方法计算研究了Mg2Si晶体的晶胞常数、状态方程和声子谱等性质,得到的晶胞常数与实验值和前人的计算值是一致的.研究发现,反萤石结构Mg2Si,反氯铅矿结构Mg2Si和Ni2In型Mg2Si分别在压强为0～6 GPa,7.5～20.2 GPa和21.9～40 GPa范围内能够保持结构稳定.三种Mg2Si同质异相体的稳定性由高到低应该是：反萤石结构Mg2Si〉反氯铅矿结构Mg2Si〉Ni2In型Mg2Si.利用晶格动力学方法计算了三种同质异相体的声子谱.

英文摘要：

Based on the first-principles methods,the lattice parameter,equation of states and phonon dispersion curves of the three Mg2Si polymorphs are calculated by using the plane-wave pseudo-potential method.The anti-fluorite structure,the anti-cotunnite structure and the Ni2In-type structure of Mg2Si can retain their mechanical stability in the pressure intervals 0~6 GPa,7.5~20.2 GPa and 21.9~40 GPa,separately.The mechanical stabilities of three Mg2Si are： anti-fluorite structure anti-cotunnite structure Ni2In type structure.Besides,the phonon dispersion curves of the three Mg2Si polymorphs are calculated by lattice dynamics.

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期刊信息
  • 《信阳师范学院学报：自然科学版》
  • 北大核心期刊（2011版）
  • 主管单位:信阳师范学院
  • 主办单位:信阳师范学院
  • 主编：刘彦明
  • 地址：河南省信阳市南湖路
  • 邮编：464000
  • 邮箱：xblk@xynu.edu.cn
  • 电话：0376-6393516
  • 国际标准刊号：ISSN：1003-0972
  • 国内统一刊号：ISSN：41-1107/N
  • 邮发代号:36-122
  • 获奖情况:
  • 河南省优秀科技期刊,河南省优秀学报
  • 国内外数据库收录:
  • 俄罗斯文摘杂志,美国化学文摘（网络版）,英国农业与生物科学研究中心文摘,波兰哥白尼索引,德国数学文摘,美国剑桥科学文摘,英国动物学记录,中国中国科技核心期刊,中国北大核心期刊（2004版）,中国北大核心期刊（2011版）,中国北大核心期刊（2014版）
  • 被引量:5214