CAJ | 학술논문

利用基于局域密度近似框架下的第一原理平面波赝势方法, 结合HGH型相对论分析赝势, 对AlB2的晶格参数和弹性常数进行了计算. 结果显示:当晶格参数c和a的比率c/a为1.084时,具有最稳定的几何结构, 与实验值及其他理论得到的计算值相符合.
이용기우국역밀도근사광가하적제일원리평면파안세방법, 결합HGH형상대론분석안세, 대AlB2적정격삼수화탄성상수진행료계산. 결과현시:당정격삼수c화a적비솔c/a위1.084시,구유최은정적궤하결구, 여실험치급기타이론득도적계산치상부합.
The lattice parameters and five independent elastic constants of AlB2 are investigated by using a first-principles plane wave method with the relativistic analytic pseudopotential of Hartwigsen, Goedecker and Hutter (HGH) scheme in the frame of density functional theory (DFT). It is found that the most stable structure of AlB2 corresponds to the axial ratio c/a of about 1.084.