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首页> 外文期刊>Physical review >Elasticity Of The Superconducting Metals V, Nb, Ta, Mo, And W At High Pressure
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Elasticity Of The Superconducting Metals V, Nb, Ta, Mo, And W At High Pressure

机译：高压下超导金属V，Nb，Ta，Mo和W的弹性

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摘要

First-principles calculations have been performed for V, Nb, Ta, Mo, and W. The recently discovered bcc→rhombohedral transition for vanadium [Phys. Rev. Lett. 98, 085502 (2007)] was confirmed as the mechanical instability of c_(44) was found at P = 80 GPa. Furthermore, the c_(11), c_(12), and c_(44) constants for the group-V elements showed erratic behaviors whereas the constants for the group-VI elements were monotoni-cally increasing with pressure. The metals were analyzed with Fermi surface calculations, showing shrinking nesting vectors with pressure for V, Nb, and Ta but were not seen for Mo and W. From electronic topological transition contributions, a critical energy closely situated to the Fermi level for vanadium could be the reason why the elastic constants of V and Nb were difficult to reproduce at ambient pressure.
机译：对V，Nb，Ta，Mo和W进行了第一性原理计算。最近发现的钒的bcc→rhombohedral跃迁[Phys。牧师98，085502（2007）]被确认为c_（44）在P = 80 GPa时存在机械不稳定性。此外，V族元素的c_（11），c_（12）和c_（44）常数表现出不稳定的行为，而VI族元素的常数随压力单调增加。通过费米表面计算对金属进行了分析，结果显示出在V，Nb和Ta的压力下收缩的嵌套矢量随压力而减小，而对于Mo和W则未见。从电子拓扑跃迁的贡献来看，钒的临界能量与费米能级非常接近。 V和Nb的弹性常数在环境压力下难以再现的原因。

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