B1结构MgO晶体能带与静态性质的LMTO-ASA研究

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E_c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 关键词：

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

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 E_c 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.
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