Interatomic potentials for structure simulation of alkaline-earth cuprates

A specific potential model of interionic interactions was derived in which the crystal structures of alkaline-earth cuprates were satisfactorily descr ibed and some of their physical properties were predicted, It was found tha t a harmonic three-particle O-Cu-O potential and some Morse-type contributi ons to the simple Buckingham-type Cu-O repulsive potential enable one to im prove essentially the results of crystal structure modelling for cuprates, The obtained potential set seems to be well transferable for different cupr ates, despite the variety in linkages of the CuO4 groups. In the present wo rk this potential set model was applied in the crystal structure modelling for Ca2CuO3, CaCuO2, SrCuO3, (Sr1.19Ca0.73)Cu2O4, and BaCuO2. Some elastic and energetic properties of the compounds under question were predicted. (C ) 2001 Academic Press.