Potentials, band structures, and Fermi surfaces in the noble metals
Potentials, band structures, and Fermi surfaces in the noble metals
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贵金属的势、能带结构和费米面
DOI：
10.1103/physrevb.23.2684
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发表时间：
1981
影响因子：
3.7
通讯作者：
A. Mackintosh
中科院分区：
文献类型：
--
作者：
O. Jepsen;D. Glötzel;A. Mackintosh
用线性缀加平面波（LAPW）方法计算了贵金属Cu、Ag和Au的电子能带结构.使用局部近似的密度泛函形式主义和计算自洽的原子球近似的线性松饼锡轨道（LMTO）方法的潜力。计算中考虑了相对论能带位移，但忽略了自旋-轨道耦合。的能带结构进行了分析，在正则带，它描述了依赖于晶体结构，和潜在的参数。后者是从单个原子池中的电势导出的，并指定了各种带的位置和宽度，从而确定了它们之间的杂化程度。讨论了相对能带位置对费米面各向异性和颈部半径的影响。从de Haas-van Alphen测量推导出的经验对数导数被用来评估一些不同的电位，我们发现，我们的电位占费米面比较令人满意。它强调的是，相对论的带移是显着的所有三种金属，颈部半径本身并不是一个很好的标准来评估如何以及一个潜在的再现实验费米面的整体形状。光学测量的激发能与计算的能带能量的差异进行比较，发现没有现有的$a$先验潜力是能够令人满意地解释所有的实验证据。主要的差异是由于放置的$d$带一致的困难，并建议多体校正的激发能可能是特别重要的，当$d$电子参与。
We have calculated the electronic energy-band structures of the noble metals\char22{}Cu, Ag, and Au\char22{}by the linear-augmented-plane-wave (LAPW) method. The potentials were constructed using the local approximation to the density-functional formalism and calculated self-consistently by the atomic-sphere approximation to the linear-muffin-tin-orbital (LMTO) method. Relativistic band shifts were included but spin-orbit coupling was neglected. The band structures are analyzed in terms of canonical bands, which describe the dependence on the crystal structure, and potential parameters. The latter are derived from the potential in a single atomic cell and specify the positions and widths of the various bands, and hence the degree of hybridization between them. The effect of the relative band positions on the anisotropy and neck radius of the Fermi surface is discussed. Empirical logarithmic derivatives deduced from de Haas-van Alphen measurements are used to evaluate a number of different potentials, and we find that our potentials account for the Fermi surfaces comparatively satisfactorily. It is emphasized that relativistic band shifts are significant for all three metals, and that the neck radius is not, in itself, a good criterion for evaluating how well a potential reproduces the overall shape of the experimental Fermi surface. Optical measurements of excitation energies are compared with calculated differences in band energies and it is discovered that no existing $a$ priori potential is able to account satisfactorily for all of the experimental evidence. The main discrepancies are due to the difficulty of placing the $d$ bands consistently, and it is suggested that many-body corrections to the excitation energies may be particularly important when $d$ electrons are involved.