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Title: Pressure-induced structural changes in HgBa2CaCu2O6+δ
Authors: Zhang, X. 
Xu, S.Y. 
Lu, W.H.
Ong, C.K. 
Parker, S.C.
Watson, G.W.
Issue Date: 1-Aug-1996
Citation: Zhang, X.,Xu, S.Y.,Lu, W.H.,Ong, C.K.,Parker, S.C.,Watson, G.W. (1996-08-01). Pressure-induced structural changes in HgBa2CaCu2O6+δ. Physica C: Superconductivity and its Applications 266 (3-4) : 165-172. ScholarBank@NUS Repository.
Abstract: We have developed a set of interatomic potentials for simulation of pressure-induced structural changes in HgBa2CaCu2O6+δ (Hg-1212) at δ = 0 up to 20 GPa. Our calculated lattice parameter compressibilities (a and c), and volume compressibility are 2.50 × 10-3 GPa-1, 5.17 × 10-3 GPa-1 and 10.3 × 10-3 GPa-1 respectively, which agree well with experimental values. Our simulations predict that Cu-O2 bond has a greater compressibility than that of Hg-O2 bond. Moreover, the distance between Ba and O1 along the c-axis, z(Ba-O1), is nearly unchanged with increasing pressure, whereas the distance between Ba and 02 along the c-axis, z(Ba-O2), decreases dramatically with increasing pressure. We also predict that the Cu-O1-Cu bond angle decreases with increasing pressure. These abnormal structural changes may be related to the pressure-induced charger transfer in Hg-1212.
Source Title: Physica C: Superconductivity and its Applications
ISSN: 09214534
Appears in Collections:Staff Publications

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