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B1结构MgO晶体能带与静态性质的LMTO-ASA研究

郑永梅 王仁智 吴孙桃

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B1结构MgO晶体能带与静态性质的LMTO-ASA研究

郑永梅, 王仁智, 吴孙桃

STUDIES OF BAND STRUCTURE AND STATIC PROPERTIES OF Bl MgO CRYSTAL BY LMTO-ASA METHOD

ZHENG YONG-MEI, WANG REN-ZHI, WU SUN-TAO
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  • 本文探讨LMTO-ASA能带从头计算方法在B1结构晶体研究中的应用。着重研究了该结构MgO晶体的晶格常数、体模量和结合能等有关静态性质以及能带结构计算中添加空原子球的重要作用,采用了一种计算量很小而准确度却与计算量很大的从头计算赝势法相当的LMTO研究方法。该方法对B1结构MgO晶体的晶格常数a0、体模量B0和结合能Ec的计算结果分别为:4.21?,1.58Mbar和5.73eV/atom,与已有实验结果和其它更为复杂的从头计算方法的计算结
    The applieation of the ab-initio LMTO-ASA method to B1 structure crystal is studied in this paper. The important function of the empty atomsphere in the calculation of static properties such as equilibrium lattic constant, bulk modulus and cohesiv energy, and the band structure on Bl MgO crystal are emphatically investigated. A simple LMTO method which is as accurate as the ab-initio pseudopotential method has been adopted. The calculated results of the lattic constant a0 ,bulk moduius B0 and cohesive energy Ec of Bl MgO are 4.21? , 1.58 Mbar and 5. 73eV/atom, respectively, which are very close to experimantal data and those obtained by more complicated ab-initio band calculating methods. The band structure calculated by our method is in good agreement with that by ab-initio pseudopotential method. The results indieate that LMTO-ASA method in which empty atom-spheres is added and L?wdin principle is introduced to raise calculation efficiency is suitable to the study of band structure and static property of Bl structure crystal.
    • 基金项目: 国家自然科学基金资助的课题
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  • 文章访问数:  5214
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  • 被引次数: 0
出版历程
  • 收稿日期:  1992-09-28
  • 刊出日期:  2005-07-10

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