However, since the relative energies that are used to determine the stability of perovskite

surfaces might be influenced by the exchange and correlation potential, even though DFT+U fails to give better results than GGA calculations to predict the phase stability of hematite surfaces [19], we still intend to investigate the effect of DFT+U in later work. The original unit cell used to construct the LFO JIB04 in vivo perovskite surface was a GdFeO3-type orthorhombic unit cell (adapted from Figure one in [13]), in which the local magnetic moments of Fe are aligned in G-type anti-ferromagnetic order. The relaxed lattice constants for a, b, and c in bulk LFO correspond to 0.575, 0.559, and 0.792 nm, respectively, which are in reasonable agreement with the experimental www.selleckchem.com/products/epz-6438.html values [20] of 0.558, 0.556, and 0.785 nm. The cutoff energies for the wave function and augmentation charge density are 25 Ry for the former and 225 Ry for the latter. We modeled the LFO (001)

surface by using a VX-770 cell line repeated slab model. Hamada et al. [10] had already shown and we confirmed [13] that one VO formed in the LFO (001) surface promoted the tendency of Pd to segregate in bulk. Moreover, we further demonstrated that Pd has the strongest tendency to segregate at FeO2-terminated surfaces containing VOs, in comparison with three other surfaces, i.e., LaO-terminated surfaces with and without VOs and the perfect FeO2-terminated surfaces. Additionally, Lee et al. [21] calculated a surface phase diagram of the LFO (010) surface and argued that the LaO-terminated

surface could be predicted to be stable at lower temperature (773 K), which was in agreement with the previous experimental results measured by X-ray photoelectron spectra [22, 23]. In contrast, the FeO2-terminated surface became dominant at high temperatures (>1,500 K). Therefore, thermal treatment at high temperature is essential to make FeO2-terminated surfaces more stable. We thus examined FeO2-terminated surfaces in this work. The atomic configuration for a pristine FeO2-terminated surface is in Figure  1, which PD184352 (CI-1040) was obtained with visual molecular dynamics [24]. Our repeated slab model consisted of nine atomic layers, i.e., five FeO2 layers and four LaO layers. Further, one unit cell contained eight La atoms, 10 Fe atoms, and 28 O atoms in total. Brillouin-zone integration was carried out within a Monkhorst-Pack [25] scheme using a uniform (4 × 4 × 1) mesh. We inserted a vacuum region of 11 Å to minimize the interaction between two adjacent slabs. We fixed the two bottom layers to the bulk coordinates during the geometry optimizations and allowed atomic relaxation for the rest of the layers. Figure 1 Side views of FeO 2 -terminated surfaces. A vacuum region with a thickness of 11 Å is placed above the top surface. The green, brown, and red spheres correspond to La, Fe, and O, respectively.