Abstract
Recent diffraction studies have shown the existence of lattice modulations in yttrium barium cuprates (YBCO). We show that these modulations are caused by the ordering of chains in the CuO planes according to a scheme of quasi-one-dimensional ordering developed previously. Remarkable agreement is illustrated in the case of underdoped YBCO between experimental diffraction patterns of diffuse intensity and calculated satellite intensity obtained from ab initio electronic structure calculations of atomic displacements in unit cells containing missing oxygen chains.
- Received 30 March 2004
DOI:https://doi.org/10.1103/PhysRevB.71.212504
©2005 American Physical Society