赝势
布里渊区
凝聚态物理
费米面
联轴节(管道)
声子
物理
费米能级
平面波
拓扑(电路)
电子
材料科学
超导电性
量子力学
数学
组合数学
冶金
作者
John S. Tse,Zhiqiang Li,Kentaro Uehara,Yanming Ma,Rajeev Ahuja
标识
DOI:10.1103/physrevb.69.132101
摘要
The Fermi surface, phonon spectrum, and electron-phonon coupling parameter for metallic Nb under high pressure have been investigated with a full potential linearized augmented plane wave, linear muffin-tin orbital, and pseudopotential plane-wave methods. The results support the experimental observation of electronic topological transitions at 5 and 60 GPa. The lower pressure transition is related to a very subtle change in the topology of the Fermi surface as revealed in accurate calculations of the Hall coefficient. The transition at 60 GPa is identified with a change in the Fermi-surface topology due to the crossing of the electronic band along the $\stackrel{\ensuremath{\rightarrow}}{\ensuremath{\Gamma}}N$ (\ensuremath{\Sigma}) direction in the cubic Brillouin zone. The calculated electron-phonon coupling parameters are in qualitative agreement with those derived from high-pressure experiment.
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