State-Dependent Potentials in Metallic Vanadium and Chromium
State-Dependent Potentials in Metallic Vanadium and Chromium
复制标题
金属钒和铬的状态相关潜力
DOI：
10.1143/jpsj.35.1394
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发表时间：
1973
影响因子：
1.7
通讯作者：
J. Yamashita
中科院分区：
文献类型：
--
作者：
S. Wakoh;J. Yamashita
首先，利用x α-势和修正Wigner-Seitz势在局部自洽能带理论框架下研究了金属钒和铬的电子结构，并与已有的实验结果进行了比较。总的来说，这种一致性是好的，但是在费米曲面的尺寸和形状上仍然存在一些差异。然后引入状态相关势，即de -和dγ-的不同势。计算结果与实验结果如费米表面、电子比热系数γ、三维电子居数等有较好的一致性。d - e态和d - γ态电势差异的来源似乎主要归因于d - e态和d - γ态的有效原子内交换的差异。计算结果与实验结果吻合较好。
First, the electronic structures of metallic vanadium and chromium are investigated in the framework of the local self-consistent band theory with the Xα-potential and the modified Wigner-Seitz potential and the results are compared with available experiments. The agreement is generally good, but there remains some discrepancy in the dimensions and shape of the Fermi surfaces. Then the state-dependent potential is introduced, that is, the different potential for the d e - and dγ-states. The calculated results are in better agreement with the experimental results such as Fermi surface, electronic specific heat coefficient γ, d e population of 3d electrons and so on. The origin of difference in the potentials for the d e - and dγ-states seems to by mainly ascribed to the difference in the effective intra-atomic exchange for the d e - and dγ-states. The form factor values are also calculated and the are in good agreement with experiments.