搜索

x
中国物理学会期刊

Al3Y化合物的晶体结构与电子结构

CSTR: 32037.14.aps.39.278

ELECTRONIC STRUCTURE AND CRYSTAL STRUCTURE IN Al3Y

CSTR: 32037.14.aps.39.278
PDF
导出引用
  • 用全电子自洽总能LMTO方法研究了Al3Y的三种(DO19,L12和DO22)相的电子结构。总能计算结果表明:在这三种相中六方DO19相为最稳定的结构,这与实验观察一致。而且结构的稳定性强烈地依赖于对成键态的填充度,与EF处的状态密度呈相反变化的关系。

     

    The electronic structures of Al3Y in the three (DO19, Ll2, and DO22) phases were investigated using the allelectron total energy self-consistent LMTO method. The calculated results for total energy showed that the hexagonal DO19 phase is the most stable structure among these three phases, this is in agreement with experiment. Furthermore, it is found that the stability depends strongly upon the band filling of the bonding states and exhibits a inverse relationship with the density of states at EF.

     

    目录

    /

    返回文章
    返回