二元化合物内聚能的线性化缀加平面波能带方法的计算研究(英文)  

LINEARIZED AUGMENTED PLANE-WAVE CALCULATION OF COHESIVE ENERGY OF BINARY COMPOUNDS

作　　者：张建忠[1] 周玉美[1] 王鼎盛[1] 

机构地区：[1]中国科学院物理研究所表面物理国家重点实验室与凝聚态物理中心,北京100080

出　　处：《计算物理》2000年第5期467-475,共9页Chinese Journal of Computational Physics

摘　　要：采用线性化缀加平面波能带方法 ,研究了典型二元化合物NiAl,SiC ,GaAs,MgS和NaCl的晶体总能和内聚能 ,着重考查了二元素Muffin tin半径的选取对各晶体总能和内聚能的影响。计算结果表明 ,对NiAl合金 ,Muffin tin半径的变动几乎不改变其晶体总能 ;组元原子的共价键半径可以作为共价键晶体如SiC和GaAs的Muffin tin半径 ;但是 ,元素的离子半径不适合于作为具有较强离子键合的离子性晶体如MgS和 NaCl的Muffin tin半径 ,因为这时阳离子有较多的芯电子溢出Muffin tin球。通过选取适当的Muffin tin半径 ,对如上化合物计算得到的内聚能与实验结果符合。The total energy and cohesive energy of typical binary compounds, namely, NiAl, SiC, GaAs, MgS and NaCl, are studied by using he linearized augmented planewave method. Special emphasis is put on the effects of the choice of muffintin radii of the two elements. Results show that, for closely packed alloy NiAl, the variation of MT radius yields little change to the total energy; and the atomic covalent radii could be used in setting the MT radii for covalent crystals such as SiC and GaAs; but the ionic radii are not appropriate for crystals with strong ionic bonds such as MgS and NaCl due to a large number of core electrons lost out of the mufintin spheres of cations. The calculated cohesive energies with proper choice of muffintin radii are in good agreement with experimental results.

关 键 词：线性化缀加平面波能带方法 内聚能 二元化合物 晶体 

分 类 号：O611.3[理学—无机化学] O73[理学—化学]