Long-range Coulomb interactions in surface systems: a first-principles description within self-consistently combined GW and dynamical mean-field theory.
Long-range Coulomb interactions in surface systems: a first-principles description within self-consistently combined GW and dynamical mean-field theory.
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表面系统中的长程库仑相互作用：自洽组合引力波和动态平均场理论中的第一原理描述。
DOI：
10.1103/physrevlett.110.166401
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发表时间：
2013
影响因子：
8.6
通讯作者：
S. Biermann
中科院分区：
文献类型：
--
作者：
P. Hansmann;T. Ayral;L. Vaugier;P. Werner;S. Biermann
半导体表面上的附着原子系统显示出相互竞争的基态和典型的二维相关电子材料的奇异光谱特性，这些特性由自旋自由度和电荷自由度的复杂相互作用所主导。我们报道了一个完全从头开始推导的低能量哈密顿系Si(111):X，其中X=Sn, Si， C, Pb，我们在自一致组合GW和动态平均场理论中求解。计算的光发射光谱与现有的实验数据一致。我们将实验观察到的Mott物理学的电荷排序趋势合理化，这些趋势是由大量的远程相互作用引起的。
Systems of adatoms on semiconductor surfaces display competing ground states and exotic spectral properties typical of two-dimensional correlated electron materials which are dominated by a complex interplay of spin and charge degrees of freedom. We report a fully ab initio derivation of low-energy Hamiltonians for the adatom systems Si(111):X, with X=Sn, Si, C, Pb, that we solve within self-consistently combined GW and dynamical mean-field theory. Calculated photoemission spectra are in agreement with available experimental data. We rationalize experimentally observed trends from Mott physics toward charge ordering along the series as resulting from substantial long-range interactions.
影响因子：
16.6
作者：
Gang Li;P. Höpfner;J. Schäfer;C. Blumenstein;S. Meyer;A. Bostwick;E. Rotenberg;R. Claessen;W. Hanke
通讯作者：
Gang Li;P. Höpfner;J. Schäfer;C. Blumenstein;S. Meyer;A. Bostwick;E. Rotenberg;R. Claessen;W. Hanke