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Interatomic Potentials for Structure Simulation of Alkaline-Earth Cuprates

✍ Scribed by N.N. Eremin; L.I. Leonyuk; V.S. Urusov

Publisher
Elsevier Science
Year
2001
Tongue
English
Weight
291 KB
Volume
158
Category
Article
ISSN
0022-4596

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✦ Synopsis

A speci5c 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 di4erent cuprates, despite the variety in linkages of the CuO 4 groups. In the present work this potential set model was applied in the crystal structure modelling for Ca 2 CuO 3 , CaCuO 2 , SrCuO 3 , (Sr 1.19 Ca 0.73 )Cu 2 O 4 , and BaCuO 2 . Some elastic and energetic properties of the compounds under question were predicted.

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## Abstract On the basis of a set of nonbonded interatomic potential functions derived earlier from heats of sublimation and experimental crystal structures, we derive a second, less repulsive, set which is to be used in the absence of the expansion caused by thermal motion and in particular in mac