Band structure and x-ray photoelectron spectrum of Zr B 2
Band structure and x-ray photoelectron spectrum of Zr B 2
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DOI：
10.1103/physrevb.16.726
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发表时间：
1977-07
影响因子：
3.7
通讯作者：
H. Ihara;M. Hirabayashi;H. Nakagawa
中科院分区：
文献类型：
--
作者：
H. Ihara;M. Hirabayashi;H. Nakagawa
The band structure and the density of states of Zr${\mathrm{B}}_{2}$ have been calculated by an augmented-plane-wave method and compared with the observed x-ray photoelectron spectrum of valence band. The theoretical energy-distribution curve obtained by using the Kohn-Sham exchange potential was in good agreement with the experimental one. The calculated density of states at the Fermi level and the interband transition energies at the $\ensuremath{\Gamma}$ point were consistent with the available experimental data of a low-temperature specific heat and a reflectance measurement. The band structure shows that the bonding nature of Zr${\mathrm{B}}_{2}$ can be explained by a combination of the graphitic bonding model of boron network and the hep-metal bonding model of zirconium.
