Structural and electronic properties of liquid InAs under pressure

Shimojo, Fuyuki*; Miyata, Yasuhisa*; Sugahara, Takayuki*; Hattori, Takanori   ; Tsuji, Kazuhiko*

The structural and bonding properties of liquid InAs under pressure are investigated by ab initio molecular-dynamics simulations. The calculated structure factors are in good agreement with the recent X-ray diffraction measurements over a wide range of pressure. It is shown that the pressure dependence of the spatial correlation between atoms depends on the species of atomic pairs reflecting the strength of the covalent bonding. A detailed investigation of the pair distribution functions confirms that different pressure-induced structural changes occur below and above 6-10 GPa. It is suggested that such structural changes are related to the reduction of the covalent nature under pressure.