Site selective 5f electronic correlations inβ-uranium

We investigate the electronic structure ofβ-uranium,which has five nonequivalent atomic sites in its unit cell,by means of the density functional theory plus Hubbard-U correction with U from linear response calculation.It is found that the 5f electronic correlations inβ-uranium are moderate.More interestingly,their strengths are site selective,depending on the local atomic environment of the present uranium atom.As a consequence,the occupation matrices and partial 5f density of states ofβ-uranium manifest site dependence.In addition,the complicate experimental structure ofβ-uranium could be well reproduced within this theoretical framework.

Diagrammatic Representation of Electronic Correlations in Photoionization Process: Application to Scandium

The conversion rules under which an algebraic expression can be obtained from a corresponding photoionizationGoldstone diagram have been given systematically in the present work.The electronic correlations in thephotoionization processes then could be studied diagrammatically.The application to atomic scandium shows that thepresent theoretical scheme can give reasonable photoionization cross sections,which agree well with the experimentalresults.

Anomalous Hall effect and electronic correlation in a spin-reoriented kagome antiferromagnet LuFe_(6)Sn_(6)

The kagome lattice system has been identified as a fertile ground for the emergence of a number of new quantumstates,including superconductivity,quantum spin liquids,and topological electronic states.This has attracted significantinterest within the field of condensed matter physics.Here,we present the observation of an anomalous Hall effect in aniron-based kagome antiferromagnet LuFe_(6)Sn_(6),which implies a non-zero Berry curvature in this compound.By means ofextensive magnetic measurements,a high Neel temperature,T_(N)=552 K,and a spin reorientation behavior were identifiedand a simple temperature-field phase diagram was constructed.Furthermore,this compound was found to exhibit a largeSommerfeld coefficient ofγ=87 mJ·mol^(-1)·K^(-2),suggesting the presence of a strong electronic correlation effect.Ourresearch indicates that LuFe_(6)Sn_(6)is an intriguing compound that may exhibit magnetism,strong correlation,and topologicalstates.

THE LINEAR CORRELATIONS BETWEEN ELECTRONIC TRANSITION ENERGY AND HAMMETT CONSTANTS FOR THE SUBSTITUTED PORPHYRIN-LIKE MACROCYCLE

The properties of absorption spectra are presented and the linear correlations of Hammett constants with the 0-0 transition energy(E_(o,o))of S_←S_o, and the ratios of oscillator strength(f/f)are used to probe the interactions betwee π-electron of aromatic maerocycles or metal ion of complexes with the sub- stituents on β-position of benzene ring for porphyrin-like maerocyclic compounds.

Dominant Correlation Effects in Two-Electron Atoms

Two-electron atoms have been investigated near threshold of double escape within the framework of hyperspherical coordinates. A particularly useful set of hyperspherical angles has been used. It is well known for many years that the hyperradial motion is nearly separable from the hyperspherical angular motion. Therefore, the Born-Oppenheimer separation method should be useful. However, the success of that method in molecular physics is based on the small mass ratio, electron mass to nuclear mass. In the atomic application such a small parameter does not exist. Nevertheless the method works surprisingly well in the lower part of the spectrum. For increasing excitation energy the method becomes shaky. Near ionization threshold, it breaks even down. The author will present elsewhere an improved Born-Oppenheimer method. First pilot developments and comparison with the experimental situation are presented already here. Inclusion of a momentum-momentum radial coupling delivers an improved basis. We show that our extended Born-Oppenheimer approach leads to a deformation of the whole potential energy surface during the collision. In consequence of this deformation we outline a quantum derivation of the Wannier threshold cross section law, and we show that (e, 2e) angular distribution data are strongly influenced by that surface deformation. Finally, we present a mechanism for electron pair formation and decay leading to a supercurrent independent of the temperature. Our framework can be extended to more than two electrons, say 3 or 4. We conclude that our improved Born-Oppenheimer method [1] is expected not only to deliver better numerical data, but it is expected to describe also the Wannier phenomenon. The idea of the new theory together with first qualitative results is presented in this paper.

Steering the energy sharing of electrons in nonsequential double ionization with orthogonally polarized two-color field

Using the semiclassical ensemble model,the dependence of relative amplitude for the recollision dynamics in nonsequential double ionization(NSDI)of neon atom driven by the orthogonally polarized two-color field(OTC)laser field is theoretically studied.And the dynamics in two typical collision pathways,recollision-impact-ionization(RII)and recollisionexcitation with subsequent ionization(RESI),is systematically explored.Our results reveal that the V-shaped structure in the correlated momentum distribution is mainly caused by the RII mechanism when the relative amplitude of the OTC laser field is zero,and the first ionized electrons will quickly skim through the nucleus and share few energy with the second electron.As the relative amplitude increases,the V-shaped structure gradually disappears and electrons are concentrated on the diagonal in the electron correlation spectrum,indicating that the energy sharing after electrons collision is symmetric for OTC laser fields with large relative amplitudes.Our studies show that changing the relative amplitude of the OTC laser field can efficiently control the electron–electron collisions and energy exchange efficiency in the NSDI process.

Ground state energy of He isoelectronic sequence treated variationally via Hylleraas-like wavefunction

In this study, the energy for the ground state of helium and a few helium-like ions （Z=1-6） is computed variationally by using a Hylleraas-like wavefunction. A four-parameters wavefunction, satisfying boundary conditions for coalescence points, is combined with a Hylleraas-like basis set which explicitly incorporates r12 interelectronic distance. The main contribution of this work is the introduction of modified correlation terms leading to the definition of integral transforms which provide the calculation of expectation value of energy to be done analytically over single-particle coordinates instead of Hylleraas coordinates.

Electron correlations in nonsequential double ionization of argon atoms by elliptically polarized laser pulses

Using a classical ensemble model, we investigate the correlation behaviour of electrons originating from nonsequential double ionization （NSDI） of argon atoms by the elliptically polarized laser pulses. Because of the ellipticity, not only the first electron to return but also the later return of tunneled electrons contribute significantly to NSDI. We mainly discuss two kinds of events of NSDI originating from the first and the second return separately. For the NSDI resulting from the recollision of the first return, the correlated electron momentum spectrum along the long axis of the laser polarization plane reveals an obvious V-like shape, located at the first and third quadrant. However, for the NSDI resulting from the recollision of the second return, the momenta of two electrons are distributed in the four quadrants uniformly. By analysing the trajectories of these two kinds, we find that the recollision energy and the laser phase at recollision are different for the first and second returning trajectories, which are responsible for the difference in the correlated behavior of the final electron momentum.

Spectroscopic Evidence for Electron Correlations in Epitaxial Bilayer Graphene with Interface-Reconstructed Superlattice Potentials

Superlattice potentials are theoretically predicted to modify the single-particle electronic structures. The resulting Coulomb-interaction-dominated low-energy physics would generate highly novel many-body phenomena. Here,by in situ tunneling spectroscopy, we show the signatures of superstructure-modulated correlated electron states in epitaxial bilayer graphene(BLG) on 6H-Si C(0001). As the carrier density is locally quasi-‘tuned’ by the superlattice potentials of a 6 × 6 interface reconstruction phase, the spectral-weight transfer occurs between the two broad peaks flanking the charge-neutral point. Such a detected non-rigid band shift beyond the single-particle band description implies the existence of correlation effects, probably attributed to the modified interlayer coupling in epitaxial BLG by the 6×6 reconstruction as in magic-angle BLG by the moiré potentials. Quantitative analysis suggests that the intrinsic interface reconstruction shows a high carrier tunability of ~1/2 filling range, equivalent to the back gating by a voltage of ~70 V in a typical gated BLG/SiO_(2)/Si device. The finding in interfacemodulated epitaxial BLG with reconstruction phase extends the BLG platform with electron correlations beyond the magic-angle situation, and may stimulate further investigations on correlated states in graphene systems and other van der Waals materials.

Electron correlation in fast ion-impact single ionization of helium atoms

A four-body distorted-wave approximation is applied for theoretical analysis of the fully differential cross sections（FDCS） for proton-impact single ionization of helium atoms in their ground states. The nine-dimensional integrals for the partial amplitudes are analytically reduced to closed-form expressions or some one-dimensional integrals which can be easily calculated numerically. Calculations are performed in the scattering and perpendicular planes. The influence of the target static electron correlations on the process is investigated using a number of different bound-state wave functions for the ground state of the helium targets. An illustrative computation is performed for 75-ke V proton–helium collisions and the obtained results are compared with experimental data and other theoretical predictions. Although for small momentum transfers, the comparison shows a reasonable agreement with experiments in the scattering and perpendicular planes, some significant discrepancies are still present at large momentum transfers in these planes. However, our results are compatible and for some cases, better than those of the other sophisticated calculations.

Mechanical Properties of Si and Some d-electron Metals:Force Laws, Electron Correlation and Bond-breaking

The coordination-dependent force fleld of TersofF for covalently bonded Si has been used tocalculate the cleavage force as a function of interplanar separation and hence to estimate surfaceenergies. This force field is already fitted to density functional results. The relation to bond-breaking and electron correlation will be emphasized. Finnis-Sinclair-type many-body potentialshave then been used to treat some d-electron metals. In particular, results for cleavage forcein bcc Fe will be presented, and also some calculations as two perfectly planar Fe surfaces arerubbed together' at different interplanar separations. Finally, lattice dynamical models for thesteady-state propagation of a screw dislocation, and then of a crack, will be used, again within abond-breaking type of force field. For the screw dislocation propagation. a solitary wave equationis shown to follow in the 'almost continuum' limit. Energy radiated by phonons as the dislocationmoves can thereby be calculated.

Effect of Electron Correlation and Breit Interaction on Energies, Oscillator Strengths, and Transition Rates for Low-Lying States of Helium

The transition energies, E1 transitional oscillator strengths of the spin-allowed as well as the spin-forbidden and the corresponding transition rates, and complete M1, E2, M2 forbidden transition rates for 1s^(2), 1s2s, and 1s2p states of He I, are investigated using the multi-configuration Dirac–Hartree–Fock method. In the subsequent relativistic configuration interaction computations, the Breit interaction and the QED effect are considered as perturbation, separately. Our transition energies, oscillator strengths, and transition rates are in good agreement with the experimental and other theoretical results. As a result, the QED effect is not important for helium atoms, however, the effect of the Breit interaction plays a significant role in the transition energies, the oscillator strengths and transition rates.

Effect of electron correlation on high-order harmonic generation in helium model atom

High-order harmonic generation （HHG） of a helium model atom in an intense laser field has been numerically investigated. The influence of electron correlation on HHG is analysed by changing the strength between the electrons. The numerical results show that as the electron interaction strength becomes small, the first ionization energy increases rapidly, which results in the decrease in ionization. So the conversion efficiency of the high harmonic lying in the plateau decreases greatly, while the cutoff harmonic order in the harmonic spectrum increases.

Total Atomic Scattering Factors of 1s^23s ~2S States for Lithium Isoelectronic Sequence

Total atomic scattering factors for the 1s^23s ^2S stages for the lithium isoelectronic sequence from Z = 3 - 10 are calculated by using the full core plus correlation wave function. The influence of electron correlation on total atomic scattering factors is considered sufficiently in our calculation. For the 1s^2 3s ^2S states of the lithium isoelectronic sequence, the general functional behaviour of total atomic scattering factors is analyzed together for each state of the isoelectronic sequence.

Electronic structure and magnetic properties of rare-earth perovskite gallates from first principles

The density functional calculation is performed for centrosymmetric（La–Pm） GaO3 rare earth gallates, using a full potential linear augmented plane wave method with the LSDA and LSDA＋U exchange correlation to treat highly correlated electrons due to the very localized 4f orbitals of rare earth elements, and explore the influence of U = 0.478 Ry on the magnetic phase stability and the densities of states. LSDA＋U calculation shows that the ferromagnetic（FM） state of RGaO3 is energetically more favorable than the anti-ferromagnetic（AFM） one, except for LaGaO3 where the NM state is the lowest in energy. The energy band gaps of RGaO3 are found to be in the range of 3.8–4.0 eV, indicating the semiconductor character with a large gap.

Equivalent electron correlations in nonsequential double ionization of noble atoms

Electron correlation is encoded directly in the distribution of the energetic electrons produced in a recollision-impact double ionization process, and varies with the laser field and the target atoms. In order to get equivalent electron correlation effects, one should enlarge the laser intensity cubically and the laser frequency linearly in proportion to the second ionization potentials of the target atoms. The physical mechanism behind the transform is to keep the ponderomotive parameter unchanged when the laser frequency is enlarged.

Electron Correlation Effects in Polaron-Pair Recombination in Conjugated Polymers

Within a Su-Schriffer-Heeger model modified to include electron-electron interaction and an external electric field, we investigate the dynamics of oppositely charged polarons in a polymer chain in the presence of both electron-phonon and electron-electron interactions under the influence of an external electric field. We adopt a multi-configurational time-dependent Hartree-Fock method for the time-dependent Schrodinger equation and the Newtonian equation of motion for a lattice. Our results show that the on-site Coulomb interaction is of fundamental importance and favors the recombination between the pairs of polarons, and the yield of excitons depends crucially on the strength of the on-site Coulomb interaction U. Furthermore, the influence of the nearest neighbor interaction V is also discussed.

First-principles study on the electronic structure of Pb_(10−x)Cu_(x)(PO_(4))_(6)O(x=0,1)

Recently,Lee et al.claimed the experimental discovery of room-temperature ambient-pressure super-conductivity in a Cu-doped lead-apatite(LK-99)(arXiv:2307.12008,arXiv:2307.12037).Remarkably,the claimed superconductivity can persist up to 400 K at ambient pressure.Despite the experimental im-plication,the electronic structure of LK-99 has not yet been studied.Here,we investigate the electronic structures of LK-99 and its parent compound using first-principles calculations,aiming to elucidate the doping effects of Cu.Our results reveal that the parent compound Pb_(10)(PO_(4))_(6)O is an insulator,while Cu doping induces an insulator-metal transition and thus volume contraction.The band structures of LK-99 around the Fermi level are featured by a half-filled flat band and a fully-occupied flat band.These two very flat bands arise from both the 2p orbitals of 1/4-occupied O atoms and the hybridization of the 3d orbitals of Cu with the 2p orbitals of its nearest-neighboring O atoms.Interestingly,we observe four van Hove singularities on these two flat bands.Furthermore,we show that the flat band structures can be tuned by including electronic correlation effects or by doping different elements.We find that among the considered doping elements(Ni,Cu,Zn,Ag,and Au),both Ni and Zn doping result in the gap opening,whereas Au exhibits doping effects more similar to Cu than Ag.Our work establishes a foundation for fu-ture studies to investigate the role of unique electronic structures of LK-99 in its claimed superconducting properties.

Epitaxial growth of trilayer graphene moiré superlattice

The graphene-based moiré superlattice has been demonstrated as an exciting system for investigating strong correlation phenomenon. However, the fabrication of such moiré superlattice mainly relies on transfer technology. Here, we report the epitaxial growth of trilayer graphene(TLG) moiré superlattice on hexagonal boron nitride(h BN) by a remote plasma-enhanced chemical vapor deposition method. The as-grown TLG/h BN shows a uniform moiré pattern with a period of ~ 15 nm by atomic force microscopy(AFM) imaging, which agrees with the lattice mismatch between graphene and h BN. By fabricating the device with both top and bottom gates, we observed a gate-tunable bandgap at charge neutral point(CNP) and displacement field tunable satellite resistance peaks at half and full fillings. The resistance peak at half-filling indicates a strong electron–electron correlation in our grown TLG/h BN superlattice. In addition, we observed quantum Hall states at Landau level filling factors ν = 6, 10, 14,..., indicating that our grown trilayer graphene has the ABC stacking order. Our work suggests that epitaxy provides an easy way to fabricate stable and reproducible two-dimensional strongly correlated electronic materials.

Fixed-node Quantum Monte Carlo: A Novel Approach

In this paper, a novel method for fixed-node quantum Monte Carlo is given. We have derived an expansion of the eigenvalue of the energy for a system and proved that the value of the energy calculated using the traditional fixed-node quantum Monte Carlo method is only the zero order approximation of the eigenvalue of the energy. But when using our novel method, in the case of only increasing less computing amounts (<1%), we can obtain conveniently the first order approximation, second order approximation, and so on. We have calculated the values of the zero, first and second approximation (0, 1 and 2) of the energies of 11A1 state of CH2, 1Ag (C4h, acet) state of C8 and the ground-state of H2O using this novel method. The results indicate that for 11A1 state of CH2, 1Ag (C4h, acet) state of C8 and the ground-state of H2O it needs only the second order approximation to obtain electronic correlation energy with over 97%. This demonstrates that this novel method is very excellent in both the computing accuracy and the amount of calculation required.