Construction of hybrid atomic orbitals is proposed as the approximate common eigen states of finite first moment matrices. Their hybridization and orientation can be a-priori tunned as per their anticipated neighbourhood. Their Wannier function counterparts constructed from the Kohn-Sham(KS) single particle states constitute an orthonormal multi-orbital tight-binding(TB) basis resembling hybrid atomic-orbitals locked to their immediate atomic neighborhood, while spanning the subs-space of KS states. The proposed basis thus not only renders predominantly single TB parameters from first-principles for each nearest neighbour bonds involving no more than two orbitals irrespective of their orientation, but also facilitate an easy route for transfer of such TB parameters across isostructural systems exclusively through mapping of neighbourhoods and projection of orbital charge centres. With hybridized 2s,2p and 3s,3p valence electrons, the spatial extent of self-energy correction(SEC) to TB parameters in the proposed basis are found to be localized mostly within the third nearest neighbourhood, thus allowing effective transfer of self-energy corrected TB parameters from smaller reference systems to much larger target systems, with nominal additional computational cost beyond that required for explicit computation of SEC in the reference systems. The proposed approach promises inexpensive estimation of quasi-particle structure of large covalent systems with workable accuracy.
Prediction of two-dimensional nodal-line semimetal in a carbon nitride covalent network
氮化碳化合物最近已经成为石墨烯之外的2D材料的重要成员。二维石墨氮化碳g-C $_3$ N $_4$、氮化多孔石墨碳$_2$ N、聚苯胺C $_3$ N在能源和环境方面的应用显示出了良好的前景。在这项工作中，我们预测了一种新型的碳氮化物网络与C $_9$ N $_4$化学计量从第一原理计算。与通常绝缘的常见C-N化合物和共价有机骨架（COF）不同，令人惊讶地发现$_9$ N $_4$是2D金属线半金属（NLSM）。C $_9$ N $_4$中的节线形成一个以$Γ$点为中心的闭合环，该点起源于C和N的pz轨道。线性交叉发生在费米能级上，由两组色散的Kagome和Dirac带贡献，这是鲁棒的，因为可以忽略C和N中的自旋轨道耦合（SOC）。此外，还揭示了节环的形成本质上是由C和N的化学电势差引起的偶然能带简并，并通过单轨道紧束缚模型得到了证实，而不是由晶体面内镜像对称或能带拓扑所保护.有趣的是，一种新的节点线结构，即，在动量空间中发现了AA-堆积C $_9$ N $_4$ .我们的结果意味着一个新的无金属C-N共价网络有趣的半金属性能可能的功能化。
Breaking the mutual exclusivity between metallicity and ferroelectricity in a non-polar covalent semiconductor via orbital selective doping
Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences（中国科学院物理研究所凝聚态物理国家实验室）；Center for High Pressure Science, State Key Laboratory of Metastable Materials Science and Technology, Yanshan University（燕山大学亚稳材料科学与技术与国家重点实验室高压科学中心）；Beijing Lattice Semiconductor Co., Ltd.（北京晶格半导体有限公司）；Center for Nanochemistry, Beijing Science and Engineering Center for Nanocarbons, Beijing National Laboratory for Molecular Sciences, College of Chemistry and Molecular Engineering, Peking University（北京大学化学与分子工程学院纳米化学中心北京纳米碳科学与工程中心分子科学国家实验室）；Center for High Pressure Science and Technology Advanced Research（先进高压力科学与技术研究中心）；Institute of Electrical Engineering, Chinese Academy of Sciences（中国科学院电气技术研究所）；PowerEpi Semiconductor Co., Ltd.（动力外延半导体有限公司）；School of Physical Sciences, University of Chinese Academy of Sciences（中国科学院大学物理科学学院）
Bottom-up realization of a type-II organic-TMD heterointerface: Pentacene on monolayer WS2
TU Dortmund University（多特蒙德工业大学）；Institute of Physics, NAWI Graz, University of Graz（格拉茨大学NAWI格拉茨物理研究所）；Institute of Solid State Physics, Friedrich Schiller University Jena（耶拿弗里德里希·席勒大学固体物理研究所）；Universidad Autónoma de Madrid and IFIMAC（马德里自治大学及IFIMAC）
