Temperature Dependent Structural Properties of Liquid Ga

Abstract

We present the calculation of structural properties for liquid Ga at different temperatures using pseudopotential theory. The temperature dependence of structure factor has been determined using the hard-sphere Percus-Yevick approximation which is characterized by single parameter hard sphere diameter or equivalently packing fraction. The temperature dependent hard-sphere diameter σ (T) is estimated using criterion from the calculated effective pair potential. The modified empty-core pseudopotential due to Hasegawa et al. (J. Non-Cryst. Solids. 117/118 (1990) 300), which is valid for all electrons and contains the repulsive delta function to achieve the necessary s-pseudisation is used for electron–ion interaction. The temperature effects have been studied via dimensionless damping term and potential parameter in the pair potential. Finally, the predicted results for structure factor, pair correlation function and coordination numbers have been compared with recent available data, and a good agreement has been achieved.