Random Green's Function Method for Large-Scale Electronic Structure Calculation

We report a linear-scaling random Green's function(rGF) method for large-scale electronic structure calculation. In this method, the rGF is defined on a set of random states and is efficiently calculated by projecting onto Krylov subspace. With the rGF method, the Fermi–Dirac operator can be obtained directly, avoiding the polynomial expansion to Fermi–Dirac function. To demonstrate the applicability, we implement the rGF method with the density-functional tight-binding method. It is shown that the Krylov subspace can maintain at small size for materials with different gaps at zero temperature, including H_(2)O and Si clusters. We find with a simple deflation technique that the rGF self-consistent calculation of H_(2)O clusters at T = 0 K can reach an error of~ 1 me V per H_(2)O molecule in total energy, compared to deterministic calculations. The rGF method provides an effective stochastic method for large-scale electronic structure simulation.

Hollow sphere of heterojunction(NiCu)S/NC as advanced anode for sodium-ion battery

Metal sulfide is considered as a potential anode for sodium-ion batteries(SIBs),due to the high theoretical capacity,strong thermodynamic stability and low-cost.However,their cycle capacity and rate performance are limited by the excessive expansion rate and low intrinsic conductivity.Herein,heterogeneous hollow sphere NiS-Cu_(9)S_(5)/NC(labeled as(NiCu)S/NC)based on Oswald ripening mechanism was prepared through a simple and feasible methodology.From a structural perspective,the hollow structure provides an expansion buffer and raises the electrochemical active area.In terms of electron/ion during the cycles,Na^(+)storage mechanism is optimized by NiS/Cu_(9)S_(5)heterogeneous interface,which increases the storage sites and shortens the migration path of Na^(+).The formation of built-in electric field strengthens the electron/ion mobility.Based on the first principle calculations,it is further proved the formation of heterogeneous interfaces and the direction of electron flow.As the anode for SIBs,the synthesized(NiCu)S/NC delivers high reverse capacity(559.2 mA h g^(-1)at 0.5 A g^(-1)),outstanding rate performance(185.3 mA h g^(-1)at 15 A g^(-1)),long-durable stability(342.6 mA h g^(-1)at 4 A g^(-1)after 1500cycles,150.0 m A h g^(-1)at 10 A g^(-1)after 20,000 cycles with 0.0025%average attenuation rate).The matching cathode electrode Na_(3)V_(2)(PO_(4))_(3)/C is assembled with(NiCu)S/NC for the full-battery that achieves high energy density(253.7 W h kg^(-1))and reverse capacity(288.7 mA h g^(-1)).The present work provides a distinctive strategy for constructing electrodes with excellent capacity and stability for SIBs.

金融环境对家庭金融资产选择的影响研究——来自中国家庭金融调查的微观度量视阈证据

利用中国家庭金融调查数据,分析金融环境结构,提出微观度量视阈下金融环境指标体系,简称为微观金融环境指标体系,以四个方面五个维度指标和一个综合指标反映微观视阈下的金融环境状况,并通过适当的计量模型和方法,实证分析中国微观金融环境对家庭风险金融资产配置的影响,结果表明,中国微观金融环境对于家庭股票市场参与、风险金融市场参与、股票占金融资产比、风险资产占金融资产比有显著促进作用,是影响家庭风险金融资产选择的重要因素。

Lattice relaxation,mirror symmetry and magnetic field effects on ultraflat bands in twisted trilayer graphene

Twisted graphene multilayers exhibit strongly correlated insulating states and superconductivity due to the presence of ultraflat bands near the charge neutral point.In this paper,the response of ultraflat bands to lattice relaxation and a magnetic field in twisted trilayer graphene(tTLG)with different stacking arrangements is investigated by using a full tight-binding model.We show that lattice relaxations are indispensable for understanding the electronic properties of tTLG,in particular,of tTLG in the presence of mirror symmetry.Lattice relaxations renormalize the quasiparticle spectrum near the Fermi energy and change the localization of higher energy flat bands.Furthermore,different from the twisted bilayer graphene,the Hofstadter butterfly spectrum can be realized at laboratory accessible strengths of magnetic field.Our work verifies tTLG as a more tunable platform than the twisted bilayer graphene in strongly correlated phenomena.

An atomistic approach for the structural and electronic properties of twisted bilayer graphene-boron nitride heterostructures

Twisted bilayer graphene(TBG)has taken the spotlight in the condensed matter community since the discovery of correlated phases.In this work,we study heterostructures of TBG and hexagonal boron nitride(hBN)using an atomistic tight-binding model together with semi-classical molecular dynamics to consider relaxation effects.The hBN substrate has significant effects on the band structure of TBG even in the case where TBG and hBN are not aligned.Specifically,the substrate induces a large mass gap and strong pseudo-magnetic fields that break the layer degeneracy.Interestingly,such degeneracy can be recovered with a second hBN layer.Finally,we develop a continuum model that describes the tight-binding band structure.Our results show that a real-space tight-binding model in combination with semi-classical molecular dynamics is a powerful tool to study the electronic properties of moiréheterostructures,and to explain experimental results in which the effect of the substrate plays an important role.

Dodecagonal bilayer graphene quasicrystal and its approximants

Dodecagonal bilayer graphene quasicrystal has 12-fold rotational order but lacks translational symmetry which prevents the application of band theory.In this paper,we study the electronic and optical properties of graphene quasicrystal with large-scale tight-binding calculations involving more than ten million atoms.We propose a series of periodic approximants which reproduce accurately the properties of quasicrystal within a finite unit cell.By utilizing the band-unfolding method on the smallest approximant with only 2702 atoms,the effective band structure of graphene quasicrystal is derived.The features,such as the emergence of new Dirac points(especially the mirrored ones),the band gap at M point and the Fermi velocity are all in agreement with recent experiments.The properties of quasicrystal states are identified in the Landau level spectrum and optical excitations.Importantly,our results show that the lattice mismatch is the dominant factor determining the accuracy of layered approximants.The proposed approximants can be used directly for other layered materials in honeycomb lattice,and the design principles can be applied for any quasi-periodic incommensurate structures.