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首页> 外文期刊>Journal of Modern Optics >Optical and magneto-optical properties of the endohedral complex La@C_(82) crystal: a Hartree-Fock single-excitation configuration interaction model study
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Optical and magneto-optical properties of the endohedral complex La@C_(82) crystal: a Hartree-Fock single-excitation configuration interaction model study

机译：内层复合La @ C_（82）晶体的光学和磁光特性：Hartree-Fock单激发结构相互作用模型研究

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摘要

The dielectric constant tensor is used to describe the magneto-optical properties of crystals. Using the Hartree-Fock singleexcitation configuration interaction model in conjunction with the local field method, the spin-dependent optical dielectric tensor, refractive index, reflectivity, circular dichroism (CD), and birefringence coefficient (θ) of the simple cubic (sc) phase of the La@C_(82) crystal are calculated when the La atom is off-center. The calculations show that the spindependent optical dielectric tensor of the La@C_(82) crystal is large. The displacement of the La atom from the center of the cage leads to molecular electric dipole moment which influences the magnetic and optical properties of the La@C_(82) crystal. The Coulomb interactions and effective magnetic moment cause increasing dielectric tensor, CD, and θ. Our results show that the optical excitation in the region where the energy is lower than 2 eV has the strongest optical absorption bands and refractive index in the La@C_(82) crystal. Also, our results show that CD and θ of the La@C_(82) crystal are larger than those of the C_(60) and C_(70) crystals. We obtained the Eg of 0.27 eV similar to that of the obtained results of the La@C_(82) thin film with a semiconducting behavior.
机译：介电常数张量用于描述晶体的磁光特性。将Hartree-Fock单激发配置相互作用模型与局部场方法结合使用，将自旋相关的光学介电张量，折射率，反射率，圆二色性（CD）和简单立方（sc）相的双折射系数（θ）结合使用当La原子偏心时，计算La @ C_（82）晶体的晶格。计算表明，La @ C_（82）晶体的自旋相关光学介电张量很大。 La原子从笼中心移出会导致分子电偶极矩，从而影响La @ C_（82）晶体的磁性和光学性质。库仑相互作用和有效磁矩导致介电张量，CD和θ增大。我们的结果表明，在能量低于2 eV的区域中的光激发在La @ C_（82）晶体中具有最强的光吸收带和折射率。同样，我们的结果表明，La @ C_（82）晶体的CD和θ大于C_（60）和C_（70）晶体的CD和θ。我们获得的Eg为0.27 eV，与具有半导体行为的La @ C_（82）薄膜的结果相似。

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