First-principle studies of the electronic structure and reflectivity of LaTiO3 and Sr doped LaTiO3 (La1-xSrxTiO3)

Gao, Li Hong; Ma, Zhuang; Fan, Qun Bo

doi:10.1007/s10832-011-9654-7

Cited by 11 publications

(8 citation statements)

References 20 publications

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“…This suggests that the optical properties are strongly related to the electrical properties. Besides, as suggested by our previous theoretical simulations [16], the reflectance of La 1−x Sr x TiO 3+δ could reach 99% at 10.6 μm, if properly doped. This makes La 1− x Sr x TiO 3+δ become a novel promising ceramic having high reflectivity.…”

Section: Introductionsupporting

confidence: 60%

Structural and Optical Properties of La1−xSrxTiO3+δ

Gao

Wang

et al. 2014

Materials

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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.

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Section: Introductionsupporting

confidence: 60%

Structural and Optical Properties of La1−xSrxTiO3+δ

Gao

Wang

et al. 2014

Materials

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“…Our previous theoretical simulated work has suggested that La 0.9 Sr 0.1 TiO 3+δ has higher dielectric function and refractive index [9]. Our following experimental research has confirmed that La 0.9 Sr 0.1 TiO 3+δ has the highest reflectivity (99% at 10.6 μm) [10]. So this paper will focus on LST with x = 0.1, considering the relationship between optical and electrical properties.…”

Section: Introductionmentioning

confidence: 99%

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

Gao

et al. 2015

Materials

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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.

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“…This phenomenon satisfies the requirements of high reflectivity, i.e. , the band gap is narrow, the conduction band moves to a low level energy position, and the Fermi level is located in the conduction band [17]. Therefore, SmTaO 4 may exhibit excellent optical properties and may be applied in protective or anti-radiation materials for optical use.…”

Section: Introductionmentioning

confidence: 94%

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

et al. 2016

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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.

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First-principle studies of the electronic structure and reflectivity of LaTiO3 and Sr doped LaTiO3 (La1-xSrxTiO3)

Cited by 11 publications

References 20 publications

Structural and Optical Properties of La1−xSrxTiO3+δ

Structural and Optical Properties of La1−xSrxTiO3+δ

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

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

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