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Title: Structural changes in HgBa2Ca2Cu3O8+δ under high pressure
Authors: Zhang, X. 
Lu, W.H.
Ong, C.K. 
Keywords: High pressure effect
Structure of HgBa2Ca2Cu3O8+δ
Issue Date: 15-Aug-1997
Citation: Zhang, X.,Lu, W.H.,Ong, C.K. (1997-08-15). Structural changes in HgBa2Ca2Cu3O8+δ under high pressure. Physica C: Superconductivity and its Applications 289 (1-2) : 99-108. ScholarBank@NUS Repository.
Abstract: We have developed a set of interatomic potentials for the simulation of structural changes in HgBa2Ca2Cu3O8+δ at δ = 0 under pressure up to 20 GPa. Our calculated compressibilities of lattice parameters agree well with experimental values. We predicted that the Cu-O3 bond is more compressible than the Hg-O3 bond. We also predicted the unusual compression of the Ba-O2 and Ba-O3 bonds under pressure, and the buckling of the Cu2-O2-Cu2 plane under pressure. Further, we found that structural changes in HgBa2Ca2Cu3O8+δ are similar to those in HgBa2CaCu2O6+δ. © 1997 Elsevier Science B.V.
Source Title: Physica C: Superconductivity and its Applications
ISSN: 09214534
Appears in Collections:Staff Publications

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