Atomic ordering of the fluorine dopant in the HgBa2CuO4+delta high-T-c superconductor

authors	Correia, JG; Haas, H; Amaral, VS; Lopes, AML; Araujo, JP; Le Floch, S; Bordet, P; Rita, E; Soares, JC; Troger, W
nationality	International
journal	PHYSICAL REVIEW B
keywords	HIGH-PRESSURE; HGBA2CA2CU3O8+DELTA; STRIPES; HG-1201; OXIDES; CU-63; 150-K; NMR
abstract	Lattice sites and collective ordering of fluorine atoms in oxygen-reduced samples of HgBa2CuO4 were investigated with the perturbed angular correlation technique by measuring the electric field gradients induced at Hg-199m nuclei. The experimental data were interpreted with the help of ab initio calculations of charge distributions for different fluorine configurations in HgmBa2mCumO4mFn, supercells. Internal parameters were allowed to relax, to cancel residual atomic forces due to the dopant. The experimental results show clearly that fluorine occupies only the center of the mercury mesh. For a fluorine content delta F>similar to 0.35 the best agreement with theoretical data is obtained under the assumption that fluorine shows a tendency toward ordering along interstitial rows parallel to a,b. In conformity with experimental data from diffraction techniques the calculations show elongations of the O(2)-Hg-O(2) dumbbell and barium shifts towards the fluorine atoms as effects of the dopant. No strong ordering of the transferred charge at the copper planes is present in the computed charge density, even when the fluorine atoms order at high concentrations.
publisher	AMER PHYSICAL SOC
issn	1098-0121
year published	2005
volume	72
issue	14
digital object identifier (doi)	10.1103/PhysRevB.72.144523
web of science category	Physics, Condensed Matter
subject category	Physics
unique article identifier	WOS:000232934100082