Band structure, Fermi surface, Compton profile, and optical conductivity of paramagnetic chromium
Band structure, Fermi surface, Compton profile, and optical conductivity of paramagnetic chromium
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顺磁铬的能带结构、费米面、康普顿剖面和光导率
DOI：
10.1103/physrevb.23.4977
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发表时间：
1981
影响因子：
3.7
通讯作者：
N. Brener
中科院分区：
文献类型：
--
作者：
D. G. Laurent;J. Callaway;J. L. Fry;N. Brener
采用局域交换近似方法，对顺磁性铬原子进行了自洽的线性高斯轨道组合能带结构计算。得到了态密度、费米面和X射线形状因子，并与实验数据进行了比较。对一些中子散射数据作了新的解释，对所有的数据都有很好的一致性。利用布里渊区积分中的全矩阵元$\stackrel{\ensuremath{\rightarrow}}{\mathrm{k}}$依赖关系，得到了康普顿分布和电导率。与实验的比较，两者，和相关性与实验是好的，如果适当的角度平均值或寿命的影响。
A self-consistent linear-combination-of-Gaussian-orbitals band-structure calculation for paramagnetic chromium employing a local exchange approximation has been performed. The density of states, Fermi surface, and x-ray form factors have been obtained and compared with available experimental data. New interpretations of some of the neutron scattering data are made, with good agreement in general for all the data. The Compton profiles and the optical conductivity have also been obtained using the full matrix element $\stackrel{\ensuremath{\rightarrow}}{\mathrm{k}}$ dependence in Brillouin-zone integrations. Comparison with experiment is made for both, and correlation with experiment is good if appropriate angular averages or lifetime effects are included.