Electronic structure of Mg, Zn and Cd
Electronic structure of Mg, Zn and Cd
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DOI：
10.1088/0953-8984/1/44/011
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发表时间：
1989-11
期刊：
影响因子：
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通讯作者：
S. Daniuk;T. Jarlborg;G. Kontrym‐Sznajd;J. Majsnerowski;H. Stachowiak
中科院分区：
文献类型：
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作者：
S. Daniuk;T. Jarlborg;G. Kontrym‐Sznajd;J. Majsnerowski;H. Stachowiak
用线性松饼锡轨道法完成了Mg、Zn和Cd的电子结构。结果包括带结构图、扩展和简化区域格式中的费米曲面以及态密度函数。一般来说，除了锌中没有针状外，费米表面尺寸与其他一些从头算带的结果以及与实验的结果都很吻合。对于d带，我们发现在Zn中它们位于导带最小值以上，而在Cd中它们仅部分位于导带以上。
Electronic structures for Mg, Zn and Cd have been completed using the linear muffin tin orbital method. The results include plots of band structure, Fermi-surfaces in extended and reduced zone schemes and density-of-states functions. Generally, good agreement with some other ab initio band results as well as with experiment is found for the Fermi surface dimensions except for an absence of needles in Zn. For the d bands, it is found that in Zn they are localised above the conduction-band minimum, while in Cd they lie only partially above the conduction band.