Interatomic Potentials for Structure Simulation of Alkaline-Earth Cuprates

Journal Article · Tue May 01 00:00:00 EDT 2001 · Journal of Solid State Chemistry

DOI:https://doi.org/10.1006/jssc.2001.9087· OSTI ID:785137

Eremin, N N; Leonyuk, L I; Urusov, V S

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 modeling for cuprates. The obtained potential set seems to be well transferable for different cuprates, despite the variety in linkages of the CuO{sub 4} groups. In the present work this potential set model was applied in the crystal structure modeling for Ca{sub 2}CuO{sub 3}, CaCuO{sub 2}, SrCuO{sub 3}, (Sr{sub 1.19}Ca{sub 0.73})Cu{sub 2}O{sub 4}, and BaCuO{sub 2}. Some elastic and energetic properties of the compounds under question were predicted.

• Research Organization: Department of Crystallography and Crystal Chemistry, Geological Faculty of Moscow State University, Moscow (RU)
• Sponsoring Organization: None (US)
• OSTI ID: 785137
• Journal Information: Journal of Solid State Chemistry, Vol. 158, Issue 2; Other Information: PBD: 1 May 2001; ISSN 0022-4596
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CRYSTAL STRUCTURE
CUPRATES
HARMONICS
PHYSICAL PROPERTIES
SIMULATION
OXIDES
LATTICE PARAMETERS
INTERATOMIC DISTANCES
BINDING ENERGY
ELASTICITY
CALCIUM COMPOUNDS
STRONTIUM COMPOUNDS
BARIUM COMPOUNDS
CALCIUM OXIDES
STRONTIUM OXIDES
BARIUM OXIDES
COPPER OXIDES
POTENTIALS
BUCKINGHAM POTENTIAL
LENARD-JONES POTENTIAL
MORSE POTENTIAL
COMPUTERIZED SIMULATION
THEORETICAL DATA
EXPERIMENTAL DATA