Quasiparticle band structures of the defective anatase TiO2 bulk with O vacancy, Ti interstitial and H interstitial are investigated by the GW method within many-body Green＇s function theory. The computed direct band...Quasiparticle band structures of the defective anatase TiO2 bulk with O vacancy, Ti interstitial and H interstitial are investigated by the GW method within many-body Green＇s function theory. The computed direct band gap of the perfect anatase bulk is 4.3 eV, far larger than the experimental optical absorption edge （3.2 eV）. We found that this can be ascribed to the inherent defects in anatase which drag the conduction band （CB） edge down. The occupied band-gap states induced by these defects locate close to the CB edge, exclud- ing the possible contribution of these bulk defects to the deep band-gap state below CB as observed in experiments.展开更多
We present a detailed theoretical study on the acoustic band structure of two-dimensional （2D） phononic crystal. The 2D pho- nonic crystal with parallelogram lattice structure is considered to be formed by rigid sol...We present a detailed theoretical study on the acoustic band structure of two-dimensional （2D） phononic crystal. The 2D pho- nonic crystal with parallelogram lattice structure is considered to be formed by rigid solid rods embedded in air. For the circu- lar rods, some of the extrema of the acoustic bands appear in the usual high-symmetry points and, in contrast, we find that some of them are located in other specific lines. For the case of elliptic rods, our results indicate that it is necessary to study the whole first Brillouin zone to obtain rightly the band structure and corresponding band gaps. Furthermore, we evaluate the first and second band gaps using the plane wave expansion method and find that these gaps can be tuned by adjusting the side lengths ratio R, inclined angle 0 and filling fraction F of the parallelogram lattice with circular rods. The results show that the largest value of the first band gap appears at θ=90° and F--0.7854. In contrast, the largest value of the second band gap is at θ=60° and F=0.9068. Our results indicate that the improvement of matching degree between scatterers and lattice pattern, ra- ther than the reduction of structural symmetry, is mainly responsible for the enhancement of the band gaps in the 2D phononic crystal.展开更多
文摘Quasiparticle band structures of the defective anatase TiO2 bulk with O vacancy, Ti interstitial and H interstitial are investigated by the GW method within many-body Green＇s function theory. The computed direct band gap of the perfect anatase bulk is 4.3 eV, far larger than the experimental optical absorption edge （3.2 eV）. We found that this can be ascribed to the inherent defects in anatase which drag the conduction band （CB） edge down. The occupied band-gap states induced by these defects locate close to the CB edge, exclud- ing the possible contribution of these bulk defects to the deep band-gap state below CB as observed in experiments.
基金supported by the National Natural Science Foundation of China(Grant No.10974206)
文摘We present a detailed theoretical study on the acoustic band structure of two-dimensional （2D） phononic crystal. The 2D pho- nonic crystal with parallelogram lattice structure is considered to be formed by rigid solid rods embedded in air. For the circu- lar rods, some of the extrema of the acoustic bands appear in the usual high-symmetry points and, in contrast, we find that some of them are located in other specific lines. For the case of elliptic rods, our results indicate that it is necessary to study the whole first Brillouin zone to obtain rightly the band structure and corresponding band gaps. Furthermore, we evaluate the first and second band gaps using the plane wave expansion method and find that these gaps can be tuned by adjusting the side lengths ratio R, inclined angle 0 and filling fraction F of the parallelogram lattice with circular rods. The results show that the largest value of the first band gap appears at θ=90° and F--0.7854. In contrast, the largest value of the second band gap is at θ=60° and F=0.9068. Our results indicate that the improvement of matching degree between scatterers and lattice pattern, ra- ther than the reduction of structural symmetry, is mainly responsible for the enhancement of the band gaps in the 2D phononic crystal.
