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To investigate the influence of the Morin transition on the photoelectrochemical (PEC) activity of hematite, electronic properties in different magnetic phases were studied on the basis of the first-principles calculations within the GGA+U approximation. The results show that the effective electron mass in the (0001) plane changes remarkably due to the(More)
Two new ternary compounds in the TiO2-TiC system, Ti5C2O6 and Ti3C2O2, are reported for the first time based on ab initio evolutionary algorithm. Ti5C2O6 has a tube-structure in which sp(1) hybridized carbon chains run through the lattice along the b-axis; while in the Ti3C2O2 lattice, double TiO6 polyhedral are separated by the non-coplanar sp(2)(More)
In this theoretical study, first-principles calculations were carried out to explore the photocatalytic activity of cation (Ti or Zr) and anion (N) compensated codoped hematite based on density functional theory (DFT). For (Ti/Zr,N) codoped hematite, the band edges of the conduction band and the valence band move close to each other, leading to an obvious(More)
We advance a method used to analyse the neutrino properties (masses and mixing) in the seesaw mechanism. Assuming quark-lepton symmetry and hierarchical light neutrino masses, we establish rather simple relations between the light and the heavy neutrino parameters in the favored regions of the solar and the atmospheric neutrino experiments. A empirical(More)
The surface chemical activity is a critical factor affecting the photocatalytic efficiency of hematite. In this study, we investigate systematically the reaction kinetics of water heterolytic dissociation (H2O-OH(-) + H(+)) and hydrogen generation by water splitting on four kinds of hematite (0001) surfaces, namely perfect and defective O- and Fe-terminated(More)
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