| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Structural, Electronic and Optical Properties of KTa0.5Nb0.5O3 Surface: A First-Principles Study |
| SUN Hong-Guo1**, ZHOU Zhong-Xiang1, YUAN Cheng-Xun1, YANG Wen-Long1, WANG He2 |
1Department of Physics, Harbin Institute of Technology, Harbin 150001
2College of Pharmacy, Heilongjiang University of Chinese Medicine, Harbin 150040
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| Cite this article: |
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SUN Hong-Guo, ZHOU Zhong-Xiang, YUAN Cheng-Xun et al 2012 Chin. Phys. Lett. 29 017303 |
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Abstract The crystal surface properties of potassium tantalite niobate, KTa0.5Nb0.5O3 (KTN), are studied with first−principles calculation based on the density functional theory (DFT). Generalized gradient approximation (GGA) functional analysis is also employed by using CASTEP software. The explanations for the differences of the ferroelectric and piezoelectric properties between the bulk and surface of the material are provided. The DFT with GGA is used to determine the structure and to calculate the electronic and optical properties of the chemically ordered KTa0.5Nb0.5O3 crystal (100), (110) and (111) surfaces. The results show that the surface properties are different from the bulk properties. The data obtained agree with the expected values and can serve as guidance for future experimental studies in the fields of photorefraction and nonlinear optics.
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| Keywords:
73.20.At
77.84.Ek
78.68.+m
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Received: 09 August 2011
Published: 07 February 2012
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| PACS: |
73.20.At
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(Surface states, band structure, electron density of states)
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77.84.Ek
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(Niobates and tantalates)
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78.68.+m
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(Optical properties of surfaces)
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