On the origin of the reconstruction of LaAlO3 {100} surfaces
Por:
Jacobs J.-P., Miguel M.A.S., Sánchez-Sánchez J.E., Álvarez L.J.
Publicada:
1 ene 1997
Resumen:
Based on previous studies of LaAlO3 {100} surfaces by molecular dynamics simulations the origin of AlO2 surface reconstruction is described in a detailed way. It is found that the driving mechanism for such reconstruction is a combined effect of all the unbalanced interatomic forces produced by the abundance of penta-coordinated aluminium ions at the surface, which appear upon cleavage of the original crystal, and in the process of reconstruction rearrange themselves in order to occupy lower energy positions. The 5×5 surface reconstruction experimentally observed is evidenced by a thorough analysis of the molecular dynamics results. © 1997 Elsevier Science B.V.
Filiaciones:
Lab. de Simulación de Mat., Dir. Gen. Servicios Computo A., Cuidad Universitaria, Coyoacán, 04510, D.F., Mexico
Philips Components B.V., Eindhoven, Netherlands
Departamento de I+D, Acerinox, S.A, Algeciras, Spain
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