Atomic disorder of Li(0.5)Ni(0.5)O thin films caused by Li doping: estimation from X-ray Debye–Waller factors

Cubic type room-temperature (RT) epitaxial Li(0.5)Ni(0.5)O and NiO thin films with [111] orientation grown on ultra-smooth sapphire (0001) substrates were examined using synchrotron-based thin-film X-ray diffraction. The 1[Image: see text]1 and 2[Image: see text]2 rocking curves including six respective equivalent reflections of the Li(0.5)Ni(0.5)O and NiO thin films were recorded. The RT B (1) factor, which appears in the Debye–Waller factor, of a cubic Li(0.5)Ni(0.5)O thin film was estimated to be 1.8 (4) Å(2) from its 1[Image: see text]1 and 2[Image: see text]2 reflections, even though the Debye model was originally derived on the basis of one cubic element. The corresponding Debye temperature is 281 (39) K. Furthermore, the B (2) factor in the pseudo-Debye–Waller factor is proposed. This parameter, which is evaluated using one reflection, was also determined for the Li(0.5)Ni(0.5)O thin film by treating Li(0.5)Ni(0.5)O and NiO as ideal NaCl crystal structures. A structural parameter for the atomic disorder is introduced and evaluated. This parameter includes the combined effects of thermal vibration, interstitial atoms and defects caused by Li doping using the two Debye–Waller factors.