The Relationship of the Electronic Structure and EOS of LiH with the Ion Radius Ratio
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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=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。Abstract: The computational results of ion crystal LiH at different WS radius ratios by using LMTO energy band method are presented. The compressibility is from =1.0 to =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 reasonable 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.
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Key words:
- energy band calculation /
- radius ratio
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