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 described and some of their physical properties were predicted. It was found that a harmonic three-particle O–Cu–O potential and some Morse-type contributions to the simple Buckingham-type Cu–O repulsive potential enable one to improve essentially the results of crystal structure modelling for cuprates. The obtained potential set seems to be well transferable for different cuprates, despite the variety in linkages of the CuO4 groups. In the present work 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.