120 resultados para Hartree-Fock exchanges

em Chinese Academy of Sciences Institutional Repositories Grid Portal


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The electron density response of a uniform two-dimensional (2D) electron gas is investigated in the presence of a perpendicular magnetic field and Rashba spin-orbit interaction (SOI). It is found that, within the Hartree-Fock approximation, a charge density excitation mode below the cyclotron resonance frequency shows a mode softening behavior, when the spin-orbit coupling strength falls into a certain interval. This mode softening indicates that the ground state of an interacting uniform 2D electron gas may be driven by the Rashba SOI to undergo a phase transition to a nonuniform charge density wave state.

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The electronic state of a two-dimensional electron system (2DES) in the presence of a perpendicular uniform magnetic field and a lateral superlattice (LS) is investigated theoretically. A comparative study is made between a LS induced by a spatial electrostatic potential modulation (referred to as a PMLS) and that induced by a spatial magnetic-field modulation (referred ro asa MMLS). By utilizing a finite-temperature self-consistent Hartree-Fock approximation scheme; the dependence of the electronic state on different system parameters (e.g., the modulation period, the modulation strength, the effective electron-electron interaction strength, the averaged electron density, and the system temperature) is studied in detail. The inclusion of exchange effect is found to bring qualitative changes to the electronic state of a PMLS, leading generally to a nonuniform spin splitting, and consequently the behavior of the electronic state becomes similar to that of a MMLS. The Landau-level coupling is taken into account, and is found to introduce some interesting features not observed before. It is also found that, even in the regime of intermediate modulation strength, the density dependence of the spin splitting of energy levels, either for a PMLS or a MMLS, can be qualitatively understood within the picture of a 2DES in a perpendicular magnetic field with the modulation viewed as a perturbation. [S0163-1829(97)02248-0].

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由于其独特的电子结构,笼内金属富勒烯(碳笼内包容金属原子)的研究一直吸引着人们极大的兴趣,目前已经合成并分离出的笼内金属富勒烯主要包括碳笼内包容铱、钪、镧系原子等。在本论文中我们利用质谱技术对笼内金属富勒烯Gd_2@C_(82)气相离子行为和C_(60)与丙烯酸甲酯气相离子反应进行研究,X光电子能谱对碳笼内轧原子的价态进行研究。笼内金属富勒烯Gd_2@C_(82)是利用电弧放电法合成的。将碳份与三氧化二钆 (C:Gd=1:100, 摩尔比)灌入碳棒,将为棒前处理后,在氦气份保护下进行放电。通过对空心富勒烯在不同沸点的溶解情况进行了研究,发现大碳数的空心富勒烯在高沸点容剂中有较大的溶解度。利用两步高温高压法,既先利用1,2,4-三甲2基苯对大碳数的空心富勒烯进行分离,然后利用吡啶对笼内金属富勒烯进行提取。利用三种不同的质谱电离方式:电喷雾 (ESI),激光解析飞行时间(LDI-TOF),共振电子捕获技术(REC)来研究笼内金属富勒烯的气相离子特征。实验结果表明LDI-TOF和REC电离技术得到的质谱谱图中,笼内金属富勒烯和空心富勒烯均出现分子离子峰,但在电喷雾质谱谱图中只有笼内金属富勒烯出现分子离子峰。结合这一实验结果和理论分析说明碳笼内钆离子偏离碳中心位置。通过对比笼内金属富勒烯Gd@C_(82)和三氧化二钆中钆离子的光电子能谱谱图,Gd@C_(82)的电子结构应表示为Gd~(3+)@C_(82)~(3-)。利用四极杆质谱仪对C_(60)分子[C_(60)H]~+和加成产物为[C_(60)C_4H_3O]~+,后者是丙烯酸甲酯分子经过α短裂后与质子化[C_(60)H]~+ 发生加成反应所得的产物,在限制性Hartree-Fock条件下,采用AM1半经验量子化学计算方法对加成产[C_(60)C_3H_3O]~+八种可能结构的产物进行计算,得出了三种可能的最稳定的环加成同分异构体。

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Using the numerical unrestricted Hartree-Fock approach, we study the ground state of a two-orbital model describing newly discovered FeAs-based superconductors. We observe the competition of a (0, π) mode spin-density wave and the superconductivity as the doping concentration changes. There might be a small region in the electron-doping side where the magnetism and superconductivity coexist. The superconducting pairing is found to be spin singlet,orbital even, and coexisting sxy + dx~2-y~2 wave (even parity).

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本实验是在中国科学院兰州近代物理研究所,国家实验室的重离子加速器上完成的.实验用OR-TEC公司生产的HPGe X射线探测器测量了84.5 MeV的12C4+离子轰击Cu,Mo,Ag,Cd,In,Sn,W和Au金属靶产生的K壳层特征X射线谱,计算了Kβ与Kα-X射线强度的比值,并将结果与Scofield用Hartree-Fock-Slater模型计算出的理论值与用其它方法(如:衰变幅射,用光子,电子,质子等粒子与靶相互作用)得到的实验值进行了比较.比较结果表明用84.5 MeV的12C4+离子轰击Cu,Mo,Ag,Cd,In,Sn,W和Au金属靶产生的Kβ与K-αX射线强度比值比理论值和其它实验值要大许多.

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利用Brueckner-Hartree-Fock(BHF)和BCS理论方法,计算了纯中子物质中处于3PF2态的中子对关联能隙,特别是研究并讨论了微观三体核力对3PF2态中子超流性强弱的影响.结果表明:三体核力显著地增强了中子物质中3PF2态中子超流性;当采用BHF单粒子能谱时,三体核力导致相应的对关联能隙峰值由0.22MeV增大到0.50MeV.