| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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First-Principles Study of Electronic and Optical Properties of Y1-xCaxTiO3 (x=0, 0.25, 0.5, 0.75) |
| GONG Sai, WANG Yue-Hua, ZHAO Na, DUAN Yi-Feng |
| Department of Physics, China University of Mining and Technology, Xuzhou 221116 |
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| Cite this article: |
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GONG Sai, WANG Yue-Hua, ZHAO Na et al 2010 Chin. Phys. Lett. 27 037103 |
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Abstract The full potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA) is applied to study the electronic and optical properties of perovskite-type compounds Y1-xCaxTiO3. The lattice parameters, magnetic moment, band structure, density of states and optical conductivity are obtained. The results show that the Ca ion plays an important role in the electronic properties and optical responses. Moreover, the optical properties including the dielectric function, absorption spectrum, extinction coefficient, energy-loss spectrum and refractive index are also discussed.
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| Keywords:
71.15.Mb
73.20.At
78.20.Ci
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Received: 03 September 2009
Published: 09 March 2010
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| PACS: |
71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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73.20.At
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(Surface states, band structure, electron density of states)
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78.20.Ci
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(Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))
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