The Relationship of the Electronic Structure and EOS of LiH with the Ion Radius Ratio

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.