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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Dispersion of Linear and Nonlinear Optical Susceptibilities in Calcium Neodymium Oxyborate Ca4NdO(BO3)(3)-LDA versus GGA
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Dispersion of Linear and Nonlinear Optical Susceptibilities in Calcium Neodymium Oxyborate Ca4NdO(BO3)(3)-LDA versus GGA

机译：氧钕硼酸钙Ca4NdO（BO3）（3）-LDA与GGA的线性和非线性光学磁化率色散

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摘要

We have performed ab inito theoretical calculations of the electronic structure and the linear and nonlinear optical susceptibilities for calcium neodymium oxyborate Ca4NdO(BO3)(3) using two approximations for the exchange correlation (XC) potentials, the local density approximation (LDA) and the generalized gradient approximation (GGA). Our calculations show that this compound is metallic-like, with density of states at the Fermi energy E-F, N(E-F), of 5.95 and 10.33 states/Ry-cell or bare electronic specific heat coefficients of 1.03 and 1.79 mJ/mol-K-2 for LDA and GGA, respectively. The overlap between the valence and conduction bands is strong, resulting in metallic behavior. We found that Nd-s/p/d, Ca-s/p. B-p, and O-s/p states controlled the overlapping around EF. The effect of LDA and GGA on the band structure, density of states, and linear optical properties is very small, while for the nonlinear optical properties, it is very pronounced. Our calculations show that chi((2))(111)(omega) is the dominant component for both LDA and GGA. We find opposite signs of the contributions of the 2 omega and 1 omega inter/intraband to the real and imaginary parts for the dominant component throughout the wide optical frequency range.
机译：我们使用交换相关性（XC）势的两个近似值，局部密度近似值（LDA）和分子密度近似（LDA）对电子结构以及氧硼酸钕钕酸钙Ca4NdO（BO3）（3）的线性和非线性光学磁化率进行了从头算的理论计算。广义梯度近似（GGA）。我们的计算表明，该化合物为金属样，费米能量EF，N（EF）处的态密度为5.95和10.33个状态/ Ry池或裸电子比热系数为1.03和1.79 mJ / mol-K LDA和GGA分别为-2。价带和导带之间的重叠很强，导致金属行为。我们发现Nd-s / p / d，Ca-s / p。 B-p和O-s / p状态控制EF周围的重叠。 LDA和GGA对能带结构，态密度和线性光学性质的影响很小，而对于非线性光学性质，影响非常明显。我们的计算表明，chi（（2））（111）Ω是LDA和GGA的主要成分。我们发现相反的迹象表明，在整个光学频率范围内，2Ω和1Ω频带间/频带内对主分量的实部和虚部的贡献。

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