α-Sn/Ge（111）表面的第一性原理计算和偏置依赖的STM测量：1U 2D构型的清晰指示
First-principles calculations and bias-dependent STM measurements at the alpha-Sn/Ge(111) surface: a clear indication for the 1U2D configuration
摘要：
α-Sn/Ge（111）表面的性质仍然是一个有争议的问题。特别是，已经提出了两种可能的配置为3 × 3的基态的表面：一个与两个Sn吸附原子在一个较低的位置相对于第三个（1U 2D）和另一个与相反的配置（2U 1D）。通过第一性原理准粒子计算，我们可以模拟STM图像作为偏置电压的函数，并将它们与78 K下的STM实验结果进行比较，得到一个明确的指示，α-Sn/Ge（111）表面的稳定构型是1U 2D。本文还讨论了两个Sn原子的不等价性。
英文摘要：
The nature of the alpha-Sn/Ge(111) surface is still a matter of debate. In particular, two possible configurations have been proposed for the 3x3 ground state of this surface: one with two Sn adatoms in a lower position with respect to the third one (1U2D) and the other with opposite configuration (2U1D). By means of first-principles quasiparticle calculations we could simulate STM images as a function of bias voltage and compare them with STM experimental results at 78K, obtaining an unambiguous indication that the stable configuration for the alpha-Sn/Ge(111) surface is the 1U2D. The possible inequivalence of the two down Sn adatoms is also discussed.
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