自旋-轨道耦合稳定的二维正方晶格钋
Two-dimensional square lattice polonium stabilized by the spin-orbit coupling
摘要：
钋是已知的唯一具有三维简单立方（SC）晶格的简单金属。关于稳定的SC结构是由标量相对论效应还是自旋轨道耦合（SOC）引起的，目前还存在争论。在这里，我们研究另一个阶段，二维（2D）的钋（poloniumene），通过执行密度泛函理论计算。我们表明，二维的钋具有方形晶格结构作为其基态，并表明SOC（超越标量相对论近似）抑制Peierls不稳定性，是必要的，以获得没有虚声子频率的布里渊区。
英文摘要：
Polonium is known as the only simple metal that has the simple cubic (SC) lattice in three dimension. There is a debate about whether the stabilized SC structure is attributed to the scalar relativistic effect or the spin-orbit coupling (SOC). Here, we study another phase, two-dimensional (2D) polonium (poloniumene), by performing density-functional theory calculations. We show that the 2D polonium has the square lattice structure as its ground state and demonstrate that the SOC (beyond the scalar relativistic approximation) suppresses the Peierls instability and is necessary to obtain no imaginary phonon frequencies over the Brillouin zone.
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