Lihong Gao

Theoretical and Experimental Studies on the Crystal Structure, Electronic Structure and Optical Properties of SmTaO4

The crystal structure, electronic structure and optical properties of SmTaO4 were identified through an experimental method and first principles calculation. X-ray powder diffraction (XRD) and a spectrophotometer were used to characterize the crystal structure, reflectivity and band gap of this material; furthermore, the electronic structure and optical properties were investigated according to three exchange-correlation potentials, LDA, GGA and GGA + U. Results show that the SmTaO4 calcined at 1400 °C with the solid-state reaction method is in monoclinic phase in the space group I2/a. In addition, the calculated lattice parameters are consistent with the experimental values. The electron transitions among the O 2p states, Sm 4f states and Ta 5d states play a key role in the dielectric function, refractive index, absorption coefficient and reflectivity of SmTaO4. The calculation of first principles provides considerable insight into the relationship between the electronic structure and optical properties of this material.

Structural and Optical Properties of La1−xSrxTiO3+δ

La1−xSrxTiO3+δ has attracted much attention as an important perovskite oxide. However, there are rare reports on its optical properties, especially reflectivity. In this paper, its structural and optical properties were studied. The X-ray diffraction, X-ray photoelectron spectroscopy, scanning electron microscopy and spectrophotometer were used to characterize the sample. The results show that with increasing Sr concentration, the number of TiO6 octahedral layers in each “slab” increases and the crystal structure changes from layered to cubic structure. A proper Sr doping (x = 0.1) can increase the reflectivity, reaching 95% in the near infrared range, which is comparable with metal Al measured in the same condition. This indicates its potential applications as optical protective coatings or anti-radiation materials at high temperatures.

Preparation and Electrical Properties of La0.9Sr0.1TiO3+δ

La1−xSrxTiO3+δ (LST) has been studied in many fields, especially in the field of microelectronics due to its excellent electrical performance. Our previous theoretical simulated work has suggested that LST has good dielectric properties, but there are rare reports about this, especially experimental reports. In this paper, LST was prepared using a solid-state reaction method. The X-rays diffraction (XRD), scanning electron microscope (SEM), broadband dielectric spectroscopy, impedance spectroscopy and photoconductive measurement were used to characterize the sample. The results show that the values of dielectric parameters (the relative dielectric constant εr and dielectric loss tanδ), dependent on temperature, are stable under 350 °C and the value of the relative dielectric constant and dielectric loss are about 52–88 and 6.5 × 10−3, respectively. Its value of conductivity increases with rise in temperature, which suggests its negative temperature coefficient of the resistance. In addition, the band gap of LST is about 3.39 eV, so it belongs to a kind of wide-band-gap semiconductor materials. All these indicate that LST has anti-interference ability and good dielectric properties. It could have potential applications as an electronic material.

First-principles calculations of crystal structure, electronic structure and optical properties of RETaO4 (RE= Y, La, Sm, Eu, Dy, Er)

It is an effective method to protect components from high power laser damage by using high reflective materials. The rare earth tantalates RETaO4 with high dielectric constant suggests that they may have very high reflectivity, according to the relationship between dielectric constant and reflectivity. In this paper, the crystal structure, electronic structure and optical properties of RETaO4 (RE=Y, La, Sm, Eu, Dy, Er) have been studied by first-principles calculation. The calculated lattice parameters are in good agreement with the previously reported values. With increasing the atomic number of RE (i.e., the number of 4f electrons), 4f electron shell moves from high energy region to low energy region, showing the tendency of moving from conduction band bottom to forbidden gap and then to valence band. The relationship between the electronic structures and optical properties is explored. The electron transitions between O 2p states, RE 4f states and Ta 5d states have a key effect on optical properties such as dielectric function, refractive index, absorption coefficient and reflectivity. For the series of RETaO4, the appearance of the 4f electronic states will obviously promote the improvement of reflectivity. When the 4f states appear at the middle of forbidden gap, the reflectivity reaches the maximum. The reflectivity of EuTaO4 at 1064nm is up to 93.47%, indicating that it has potential applications in the anti-laser radiation area.

Reflectivity and laser irradiation of plasma sprayed Al coating

Its well known that Al has a very high reflectivity in the visible/near-infrared range, which makes it become a promising anti-laser material. But for a plasma sprayed coating, there are usually many defects, such as pores, cracks and interfaces among particles, which lead to properties difference with its bulk material. In this paper, the reflectivity of plasma sprayed Al coating and its laser irradiation effect were investigated. Its reflectivity, surface roughness, porosity, microstructure, and cross-section microstructure were characterized. The results show that a high reflectivity (98.1% at CO2 laser 10.6μm wavelength) of plasma sprayed Al coating, which is comparable with bulk material, could be obtained. Its optical laser damage threshold is 2×104W/cm2 that makes its reflectivity obviously decrease. Its damage mechanism is oxidation.

First-principle calculations of crystal structures, electronic structures, and optical properties of RETaO4 (RE = Y, La, Sm, Eu, Dy, Er)

Abstract. It is an effective method to protect components from high power laser damage using high reflective materials. The rare earth tantalates RETaO4 with high dielectric constant suggests that they may have very high reflectivity, according to the relationship between dielectric constant and reflectivity. The crystal structures, electronic structures, and optical properties of RETaO4 (RE=Y, La, Sm, Eu, Dy, Er) have been studied by first-principle calculations. With the increasing atomic number of RE (i.e., the number of 4f electrons), a 4f electron shell moves from the bottom of conduction band to the forbidden gap and then to the valence band. The relationship between the electronic structures and optical properties is explored. The electron transitions among O 2p states, RE 4f states, and Ta 5d states have a key effect on optical properties such as dielectric function, absorption coefficient, and reflectivity. For the series of RETaO4, the appearance of the 4f electronic states will obviously promote the improvement of reflectivity. When the 4f states appear at the middle of the forbidden gap, the reflectivity reaches the maximum. The reflectivity of EuTaO4 at 1064 nm is up to 93.47%, indicating that it has potential applications in the antilaser radiation area.

First-principles calculations of crystal structure, electronic structure and optical properties of Ba 2 RETaO 6 (RE = Y, La, Pr, Sm, Gd)

AbstractThe crystal structure, electronic structure and optical properties of Ba2RETaO6 (RE = Y, La, Pr, Sm, Gd) have been studied by first-principles calculation. The calculated lattice parameters are in good agreement with the previously reported values. With increasing the atomic number of RE (i.e., the number of 4f electrons), the energy level of RE 4f bands becomes lower continuously. The relationship between the electronic structure and optical properties is explored based on first-principles calculation. The electron transitions between O 2p states, RE 4f states and Ta 5d states have a key effect on optical properties such as dielectric function, refractive index, absorption coefficient and reflectivity. The phase structures have great influence on the optical properties of Ba2SmTaO6 and Ba2GdTaO6, and the big variation of reflectivity induced from phase transition makes them have potential applications in the infrared radiation protection area.

Study on high power CW laser’s irradiation effect on yttria-stabilized zirconia coating

With the increasing in laser power, it is necessary to prepare protective coatings for components and devices under high power laser irradiation environment. Yttria-stabilized zirconia has high melting point, good stability and low thermal conductivity, and is often used as thermal barrier coating material. However, the study on its anti high power CW laser performance is rare. In this paper, the yttria-stabilized zirconia coating was deposited using atmospheric plasma spraying. The spectrophotometer, X-ray diffraction, scanning electron microscope and energy dispersive spectrometer were used to characterize the coating before and after high power CW laser irradiation. The temperature of substrate in back side was measured during irradiation. The results show that under the 2000 W/cm 2 laser power density continuously irradiated for 20 s, the back temperature is only 250 °C. Even continuously irradiated for 60 s under this power, no obvious damage appears on the coating. Only the phenomenon of micro melting in the irradiation center was observed under scanning electron microscope. The coating shows excellent anti-laser irradiation ability.

Theoretical and experimental studies of Ba2SmTaO6 on crystal structure, electronic structure and optical properties

The crystal structure, electronic structure and optical properties of Ba2SmTaO6 have been studied by first-principles calculation, including GGA and GGA+U, as well as by experimental methods. The calculated lattice parameters are in good agreement with the previously reported values. First-principles calculation provides considerable insight into the relationship between electronic structure and optical properties. The electronic transitions among O 2p states, Sm 4f states and Ta 5d states play a key role in optical properties, including dielectric function, refractive index, absorption coefficient and reflectance. The results confirmed that both tetragonal and cubic phases of Ba2SmTaO6 have a particularly high reflectance (up to 97% at 1.06 μm). This high reflectance, which is comparable to metallic materials, makes Ba2SmTaO6 a good candidate for potential applications in the anti-infrared radiation area.

Ablation properties of inorganic filler modified benzoxazine composite coating irradiated by high-intensity continuous laser

Benzoxazine resin with good heat resistance, low combustion heat release and high char yield is a promising thermosetting resin. Meanwhile, research shows that the inorganic filler can effectively improve the thermodynamic property of the resin. It makes that the inorganic filler modified benzoxazine may have a potential application in laser ablation. The benzoxazine coating with and without inorganic filler ammonium polyphosphate, melamine and pentaerythritol (P-BOZ and BOZ) were prepared by brush and thermal curing method. The ablation properties of these coatings irradiated by high-intensity laser were investigated. The scanning electron microscope, Raman spectroscopy and thermal gravimetric analysis were used to characterize the micrographs, carbon layer structure and thermodynamic property of the sample. Results show that the composite coating has excellent thermal protective properties. The back temperature of 20 wt% P-BOZ coating under different parameter laser power (1000W/cm2, 5s; 1000W/cm2, 10s) are 40% lower than these of the BOZ coating and the 20 wt% P-BOZ has higher mass ablation rate. In the surface layer of the irradiated area, dense carbon layer is produced which reduces the absorb of the laser energy of the interior. In the interior of the sample, a large number of closed bell shaped holes are generated which are beneficial to obstruct the heat conduction.