论文标题
从头开始理论
Ab initio theory of the Drude plasma frequency
论文作者
论文摘要
我们得出一个理论表达式，以根据量子机械时间依赖性扰动理论来计算Drude等离子体频率$ω_p$。我们表明，通常$ω_p^2 $应由第二等级张量，Drude Tensor $ \ MATHCAL {D} $代替，我们以在Fermi表面上集成的速度期望值的产物表示，并且可以进行分析和数字评估。对于Sommerfeld的金属模型，我们的表达产生了无处不在的等离子体频率$ω^2_p =4πn_eE^2/m_e $。 Drude Tensor考虑了单位电池的几何形状，可以根据各向同性和各向异性金属系统的第一原理计算。我们提供了贵族金属，Cu，Ag和Au没有压力并受到各向同性和单轴菌株的结果，我们将结果与实验可用的结果进行了比较。
We derive a theoretical expression to calculate the Drude plasma frequency $ω_p$ based on quantum mechanical time dependent perturbation theory. We show that in general $ω_p^2$ should be replaced by a second rank tensor, the Drude tensor $\mathcal{D}$, which we express in terms of products of the velocity expectation values integrated over the Fermi surface, and which is amiable to analytical and numerical evaluation. For the Sommerfeld's model of metals our expression yields the ubiquitous plasma frequency $ω^2_p=4πn_e e^2/m_e$. The Drude tensor takes into account the geometry of the unit cell and may be calculated from first principles for isotropic as well as anisotropic metallic systems. We present results for the noble metals, Cu, Ag, and Au without stress and subject to isotropic and uniaxial strains, and we compare the results to those available from experiment.
