Detailed Study of the Phase Diagram of Fe-based Superconductor Ba(Fe1-xCox)2As2 by Super High-Resolution Neutron Diffraction Measurements

Abstract

Temperature (T) dependence of Bragg reflections of Ba(Fe1-xCox)2As2 (x = 0, 0.02) have been measured in detail on assembled mm-size crystallites to avoid effects of surface and/or externally induced strains with the high-resolution neutron powder diffractometer, where we have found that the profile width of the (400)O/(040)O reflections with the orthorhombic indexing begin to increase, as T decreases, at ~270 K, much higher than the tetragonal (Tet)-orthorhombic (Ort) second order transition temperature TS (-147.5 K) without showing any indication of an phase change above TS. The coexistence of two Ort phases with different orthorhombicity exists in the region of ~140 K < T < 143 K). The profile widths of (hhl)O reflections are nearly T-independent in the entire temperature region studied here (130 K ≤ T ≤ 350 K). An additional broadening due to the Co-doping is clearly found. We discuss these results in relation to the breakdown of the 4-fold symmetry of static physical quantities found in the electrical resistivity and band splitting of the 3dyz and 3dzx and orbitals and conclude that the disappearance of the 4-fold symmetry even in the macroscopically tetragonal phase can be understood by the existence of orthorhombic domains induced by crystal defects and/or impurities.