Electronic structures and optical properties of HfO_2–TiO_2 alloys studied by first-principles GGA + U approach

The phase diagram of HfO_2–TiO_2 system shows that when Ti content is less than 33.0 mol%, HfO_2–TiO_2 system is monoclinic; when Ti content increases from 33.0 mol% to 52.0 mol%, it is orthorhombic; when Ti content reaches more than 52.0 mol%, it presents rutile phase. So, we choose the three phases of HfO_2–TiO_2 alloys with different Ti content values. The electronic structures and optical properties of monoclinic, orthorhombic and rutile phases of HfO_2–TiO_2 alloys are obtained by the first-principles generalized gradient approximation（GGA） ＋U approach, and the effects of Ti content and crystal structure on the electronic structures and optical properties of HfO_2–TiO_2 alloys are investigated. By introducing the Coulomb interactions of 5 d orbitals on Hf atom（U_1~d）, those of 3 d orbitals on Ti atom（U_2~d）, and those of 2 p orbitals on O atom（Up） simultaneously, we can improve the calculation values of the band gaps, where U_1~d, U_2~d, and Up values are 8.0 eV, 7.0 eV, and 6.0 eV for both the monoclinic phase and orthorhombic phase, and 8.0 eV, 7.0 eV, and 3.5 eV for the rutile phase. The electronic structures and optical properties of the HfO_2–TiO_2 alloys calculated by GGA ＋U_1~d（U_1~d= 8.0 eV） ＋U_2~d（U_2~d= 7.0 eV） ＋U^p（U^p= 6.0 eV or 3.5 eV） are compared with available experimental results.

Existence Theorems for Periodic Differential Inclusions in IR^N

We study the periodic problem for differential inclusions in R^N.First we look for extremal periodicsolutions.Using techniques from multivalued analysis and a fixed point argument we establish an existencetheorem under some general hypotheses.We also consider the“nonconvex periodic problem”under lowersemicontinuity hypotheses,and the“convex periodic problem”under general upper semicontinuity hypotheseson the multivalued vector field.For both problems,we prove existence theorems under very general hypotheses.Our approach extends existing results in the literature and appear to be the most general results on the nonconvexperiodic problem.

Some Properties of the Full Function Space and the Substitution Space

In this paper, an equivalent relation among the reflexivity, weak sequential completeness and bounded completeness in full function space is given. Some results on weakly sequential compactness of subset and the property （u） in substitution spaces are obtained.