英语翻译The dielectric function was calculated in the momentum r

英语翻译
The dielectric function was calculated in the momentum representation,which requires matrix elements of the momentum,q,connecting occupied and unoccupied eigenstates.To be specific,the imaginary part of the dielectric function,E2,was calculated from [20]
In Eq.(1),e is the electron charge,m is its mass,o is the crystal volume and f is the Fermi distribution.Moreover,|kn> is the crystal wave function corresponding to the nth eigenvalue with crystal momentum k and spin t.The summation over the Brillouin zone in Eq.(1) is calculated using the tetrahedron interpolation [21].The matrix elements,degenvalues and eigenvectors are calculated in the irreducible part of the Brillouin zone.The total dielectric function is obtained by averaging the calculated dielectric function as we will point out later.Finally,the real part of the dielectric function,E1,is obtained from E2 using the Kramers-Kronig transformation written below.
To our knowledge,there are no theoretical calculations exploring the influence of pressure on the optical properties for this compound.Hence our work is a first attempt in this direction.
Fig.7 shows the calculated complex dielectric function E=E1+iE2.Our dielectric function calculated with the LDA show that the threshold peak appears at 1.96eV,corresponding to the direct transition F1-F15.For this compound there are four main peaks.The peaks are positioned around 2.93,3.31,4.23 and 5.43.the first peak can be assigned to the transition energyL1-L3.the second peak is the X3-X5 one,while the third peak is related to the F15c-F15v transition at the F point.Finally the last peak is related to L3c-L3v and K1c-K1v.

绝缘功能在动量表示需要矩阵元素的势头,问,连接占领和空态.具体地说,这个虚部的介电功能,E2计算[2000]从
在Eq.(1),是电子电荷,m是它的质量,是水晶的体积和f费米分布.另外,| kn >是水晶的波函数,讨论了相应的特征值与水晶动量钾和旋转.总结了布里渊区在Eq.(1)计算了四面体插值(21).这个矩阵元素,degenvalues和特征向量符号计算的布里渊区.总介电函数计算得到的介电功能均从之后.最后,真正的一部分介质功能、E1处理,得到了Kramers-Kronig变换写使用E2下面.
据我们所知,还没有理论计算的影响,探讨了压力对该化合物的光学性质.因此,我们的工作是第一次尝试朝这个方向.
图7显示计算复介电功能E = E1级+ iE2我们的介电功能计算LDA表明该阈值峰出现在1.96eV,对应于直接过渡F1-F15对于这种化合物有四种主要的山峰上.周围的山峰,3.31位置,4.23 2.93及声明.第一高峰可以被指定到过渡energyL1-L3.第二高峰是X3-X5之一,同时第三高峰是有关在华氏度(约为38.9 F15c-F15v过渡.最后最后的高峰,K1c-K1v L3c-L3v有关.

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