Ab initio molecular-dynamics study of structural and electronic properties of liquid SrGeO3 under pressure

The pressure dependence of the structural and electronic properties of liquid SrGeO3 is studied by means of ab initio molecular-dynamics simulation. It is found that both the Ge-O bond length and the coordination number for Ge-O increase with increasing pressure, and that the increasing rate changes at about 9 GPa. The population analysis clarifies that the distribution of the bond-overlap population for Ge-O has two peaks corresponding to the bridging and non-bridging oxygens even under pressure, which is considered as the bonding properties unique to this kind of liquid