First-Principles Study of Electronic and Optical Properties of Y1-xCaxTiO3 （x=0, 0.25, 0.5, 0.75）

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 opt...

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Bibliographic Details
Published inChinese physics letters Vol. 27; no. 3; pp. 254 - 257
Main Author 龚赛 王月花 赵娜 段益峰
Format Journal Article
LanguageEnglish
Published 2010
Subjects
光学特性
广义梯度近似
电子产品
第一性原理
线性缀加平面波
能量损失谱
钙钛矿型化合物
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ISSN0256-307X
1741-3540

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Summary: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.
Bibliography:O561.2
TN06
11-1959/O4
ISSN:0256-307X
1741-3540