Structural and electronic properties of lutecia from first principles

The structural and electronic properties of lutecia (C-type Lu2O3) have been investigated using the projected augmented wave (PAW) method based on the periodic density functional theory (DFT). Two models for the localized Lu 4f electrons have been employed, in which the f electrons are treated as a part of the inner core and as valence electrons, respectively. With the former model, the Perdew-Burke-Ernzerhof (PBE) calculations yield a crystal structure in good agreement with experiments, while with the latter model, the PBE + U results show that the optimum U-eff parameter value is dependent on the property investigated. The variation of structural properties with respect to the model used and the Ueff value chosen has been rationalized in terms of the repulsive interaction between Lu 4f and O 2p electrons owing to the insufficient self-interaction cancelation associated with the localized f electrons in the DFT functional. Based on the calculated results, a practical scheme is proposed for the calculation of Lu2O3 and the related materials in cases where the f electronic properties are relevant.