LiH电子结构和物态方程与离子半径比  

THE RELATIONSHIP OF THE ELECTRONIC STRUCTURE AND EOS OF LiH WITH THE ION RADIUS RATIO

作　　者：滕亚钢 李绍孟 张春斌[1] 

机构地区：[1]北京应用物理与计算数学研究所,北京8009信箱100088

出　　处：《高压物理学报》1991年第4期263-266,共4页Chinese Journal of High Pressure Physics

基　　金：中国工程物理研究院科学基金

摘　　要：本文给出了用LMTO能带方法计算的离子晶体LiH的不同WS球半径比的计算结果。其压缩比σ=1.0—2.5。在电子带结构、电子占据数及零温物态方程等方面进行了比较。比较结果表明:二元化合物的原子半径比不同对计算的电子带结构及电子占据数有一定的影响,但对晶体的整体性质如物态方程、相变等影响不大。在高压情形下,这个影响减弱。The computational results of ion crystal LiH at different WS radius ratios by using LMTO energy band mathod are presented. The compressibility is from σ= 1. 0 to σ=2. 5. The effects on electronic structure, electronic occupation number and zero-temperature equation of state are examined. It is shown that if the WS radius ratio R(Li)/R(H) is too small the calculation will yield wrong results;if the ratio is in a easenablc range,different values of radius ratios will affect the electronic structure and electronic occupation number,but affect little the overall properties of the crystals,such as, the EOS. phase transformation and so on. The above effects will be weakened at high pressures.

关 键 词：离子晶体 LIH 电子结构 物态方程 

分 类 号：TN304.6[电子电信—物理电子学]