通过准粒子能量计算的G 0 W 0方法，我们显示了典型的绝缘体/半导体系统NaCl/Ge（001），在界面处的极化效应显着影响分子的激发光谱吸附在表面上的NaCl薄膜。可以通过改变膜的厚度来控制效应的大小，从而为调节例如分子电子学或量子输运中的电子激发提供新的机会。极化效应是可见的，即使是NaCl膜本身的激发光谱，这具有重要意义的解释绝缘体表面的表征的表面科学实验。
英文摘要：
By means of quasiparticle-energy calculations in the G0W0 approach, we show for the prototypical insulator/semiconductor system NaCl/Ge(001) that polarization effects at the interfaces noticeably affect the excitation spectrum of molecules adsorbed on the surface of the NaCl films. The magnitude of the effect can be controlled by varying the thickness of the film, offering new opportunities for tuning electronic excitations in e.g. molecular electronics or quantum transport. Polarization effects are visible even for the excitation spectrum of the NaCl films themselves, which has important implications for the interpretation of surface science experiments for the characterization of insulator surfaces.
The modular nature and unique electronic properties of two-dimensional (2D) covalent organic frameworks (COFs) make them an attractive option for applications in catalysis, optoelectronics, and spintronics. The fabrications of such devices often involve interfaces formed between COFs and substrates. In this work, we employ the first-principles GW approach to accurately determine the quasiparticle electronic structure of three 2D carbonyl bridged heterotriangulene-based COFs featuring kagome lattice, with their properties ranging from a semi-metal to a wide-gap semiconductor. Moreover, we study…
Interfaces formed between monolayer transition metal dichalcogenides (TMDs) and (metallo)phthalocyanine molecules are promising in energy applications and provide a platform for studying mixed-dimensional molecule-semiconductor heterostructures in general. An accurate characterization of the frontier energy level alignment at these interfaces is key in the fundamental understanding of the charge transfer dynamics between the two photon absorbers. Here, we employ the first-principles substrate screening $GW$ approach to quantitatively characterize the quasiparticle electronic structure of a ser…
Quasiparticle interference on the surface of 3D topological insulator Bi$_{2}$Se$_{3}$ induced by cobalt adatom in the absence of ferromagnetic ordering
用扫描隧道显微镜、角分辨光电子能谱和X射线磁圆二色性研究了钴原子在拓扑绝缘体Bi $_{2}$ Se $_{3}$表面引起的准粒子干涉.研究发现，Co原子被选择性地吸附在Se位的顶部，并在表面作为强散射体，产生各向异性的驻波。一个长程磁序被发现是缺席的，和表面状态狄拉克锥保持无隙。驻波的各向异性归因于未占据态的严重翘曲的等能轮廓，其中散射由于非零的面外自旋而被允许。
Dispersion Corrected Structural Properties and Quasiparticle Band Gaps of Several Organic Energetic Solids
我们对一系列含能固体进行了{ \it ab initio}计算，探索了它们的结构和电子性质。为了计算这些分子固体的基态体积，在DFT中采用了不同的色散校正方法，即Tkartchenko-Scheffler方法（有和没有自洽屏蔽），Grimme方法（D2，D3（BJ））和vdw-DF方法。我们的研究结果表明，色散校正方法是必不可少的，在理解这些复杂的结构与范德华相互作用和氢键。计算的基态体积和体积模量表明，每种方法的性能是不是唯一的，因此，仔细检查是强制性的解释理论预测。这项工作还强调了准粒子计算的重要性，在预测的带隙，这是在这里得到的GW近似。我们发现，所获得的带隙的范围从4至7 eV的不同的化合物，表明它们的绝缘性质。此外，我们显示准粒子能带结构计算的重要作用，相关的间隙与能量特性。
Direct Quantification of Molecular Helicity-Dependent Effective Magnetic Fields in Chiral Polypeptide/Ferromagnet Heterostructures
Johannes Gutenberg-Universität Mainz（美因茨约翰内斯古腾堡大学）；Helmholtz Institute Mainz（美因茨亥姆霍兹研究所）；The Hebrew University of Jerusalem（耶路撒冷希伯来大学）；GSI Helmholtz-Zentrum für Schwerionenforschung GmbH（德国重离子研究中心亥姆霍兹有限公司）；University of California, Berkeley（加州大学伯克利分校）；Uppsala University（乌普萨拉大学）；Norwegian University of Science and Technology（挪威科技大学）
We present momentum-resolved spectral functions and band gaps from bare and self-consistent second-order perturbation theory for insulating periodic solids. We establish that, for systems with large gap sizes, both bare and self-consistent perturbation theory yield reasonable gaps. However, smaller gap sizes require a self-consistent adjustment of the propagator. In contrast to results obtained within a quasiparticle formalism used on top of bare second-order perturbation theory, no unphysical behavior of the band gap is observed. Our implementation of a fully self-consistent, $Phi$-derivable,…
There has been recent interest in superconductor-magnetic insulator hybrid Rashba nanowire setups for potentially hosting Majorana zero modes at smaller external Zeeman fields. Using the non-equilibrium Green's function technique, we develop a quantum transport model that accounts for the interplay between the quasiparticle dynamics in the superconductor-magnetic insulator bilayer structure and the transport processes through the Rashba nanowire. We provide an analysis of three-terminal setups to probe the local and non-local conductance in clean and disordered nanowires. We uncover the gap cl…
Pressure induced isostructural insulator to metal transition for SmS is characterised by the presence of an intermediate valence state at higher pressure which cannot be captured by the density functional theory. As a direct outcome of including the charge and spin fluctuations incorporated in dynamical mean field theory, we see the emergence of insulating and metallic phases with increasing pressure as a function of changing valence. This is accompanied by significantly improved predictions of the equilibrium lattice constants and bulk moduli for all Sm-monochalcogenides verifying experiments…
