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.

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.

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.

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.

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.

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.

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.

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.

Charge self-consistent dynamical mean field theory calculations incombination with linear combination of numerical atomic orbitalsframework based density functional theory

We present a formalism of charge self-consistent dynamical mean field theory(DMFT)in combination with densityfunctional theory(DFT)within the linear combination of numerical atomic orbitals(LCNAO)framework.We implementedthe charge self-consistent DFT+DMFT formalism by interfacing a full-potential all-electron DFT code with threehybridization expansion-based continuous-time quantum Monte Carlo impurity solvers.The benchmarks on several 3d,4fand 5f strongly correlated electron systems validated our formalism and implementation.Furthermore,within the LCANOframework,our formalism is general and the code architecture is extensible,so it can work as a bridge merging differentLCNAO DFT packages and impurity solvers to do charge self-consistent DFT+DMFT calculations.

Physical properties and magnetic structure of a layered antiferromagnet PrPd0.82Bi2

We report the physical properties, crystalline and magnetic structures of singe crystals of a new layered antiferromagnetic(AFM) material PrPd0.82Bi2. The measurements of magnetic properties and heat capacity indicate an AFM phase transition at TN^7K. A large Sommerfeld coefficient of 329.23 m J·mol-1·K-2 is estimated based on the heat capacity data, implying a possible heavy-fermion behavior. The magnetic structure of this compound is investigated by a combined study of neutron powder and single-crystal diffraction. It is found that an A-type AFM structure with magnetic propagation wavevector k =(0 0 0) is formed below TN. The Pr3+ magnetic moment is aligned along the crystallographic c-axis with an ordered moment of 1.694(3) μBat 4K, which is smaller than the effective moment of the free Pr3+ ion of 3.58 μB.PrPd0.82Bi2 can be grown as large as 1 mm×1 cm in area with a layered shape, and is very easy to be cleaved, providing a unique opportunity to study the interplay between magnetism, possible heavy fermions, and superconductivity.

The abnormal lattice contraction of plutonium hydrides studied by first-principles calculations

Pu can be loaded with H forming complicated continuous solid solutions and compounds,and causing remarkable electronic and structural changes.Full potential linearized augmented plane wave methods combined with Hubbard parameter U and the spin-orbit effects are employed to investigate the electronic and structural properties of stoichiometric and non-stoichiometric face-centered cubic Pu hydrides（PuHx,x=2,2.25,2.5,2.75,3）.The decreasing trend with increasing x of the calculated lattice parameters is in reasonable agreement with the experimental findings.A comparative analysis of the electronic-structure results for a series of PuH x compositions reveals that the lattice contraction results from the associated effects of the enhanced chemical bonding and the size effects involving the interstitial atoms.We find that the size effects are the driving force for the abnormal lattice contraction.

Two-photon double ionization of helium by chirped few-cycle attosecond pulses:From nonsequential to sequential regime

The two-photon double ionization（TPDI） dynamics of helium by chirped attosecond pulses are theoretically studied by solving the two-electron time-dependent Schr o¨dinger equation in its full dimensions. We show that both the differential and the total double ionization probability can be significantly controlled by adjusting the chirp. The dependence of the TPDI on the chirp can be quite different for different photon energies, relying on the central photon energy being in the sequential region, nonsequential region, or translation region. The physics which lead to the chirp dependence for different photon energies are addressed. Present findings are well reproduced by a model based on the second-order time-dependent perturbation theory.

Quantum heat engine cycle working with a strongly correlated electron system

A new model of a quantum heat engine （QHE） cycle is established, in which the working substance consists of an interacting electrons system. One of our purposes is to test the validity of the second law of thermodynamics by this model, which is more general than the spin-1/2 antiferromagnetic Heisenberg model since it would recover the spin model when the on-site Coulomb interaction U is strong enough. On the basis of quantum mechanics and the first law of thermodynamics, we show no violation of the second law of thermodynamics during the cycle. We further study the performance characteristics of the cycle by investigating in detail the optimal relations of efficiency and dimensionless power output. We find that the efficiency of our engine can be expressed as η = t22/t21 in the large-U limit, which is valid even for a four sites QHE.

A review of experimental advances in twisted graphene moiré superlattice

Twisted moirésuperlattice receives tremendous interests since the discovery of correlated insulating states and superconductivity in magic angle twist bilayer graphene(MA-TBG)[Nature 55680(2018),Nature 55643(2018)],even gives arise to a new field"twistronics"[Science 361690(2018)].It is a new platform hosting strong electron correlations,providing an alternative for understanding unconventional superconductivity.In this article,we provide a review of recent experimental advances in the twisted moirésuperlattice,from MA-TBG to twisted double bilayer graphene and other two-dimensional materials based moirésuperlattice,covering correlated insulating states,superconductivity,magnetism,et al.

Theoretical Study of Haloacetonitrile Anions： CH2XCN^- （X=F, Cl）

Haloacetonitrile anions CH2XCN- （X=F, Cl） were studied by HF-SCF, Becke3-LYP, and MP2 methods together with the Dunning＇s basis set aug-cc-PVTZ. The vertical electron attachments to the neutral are endothermic. The geometrically optimized CH2FCN^- is mainly a valence-bounded anion and CH2FCN→CH2CN＋F^- is a nonadiabatic dissociation. This theoretical study in good agreement with the experimental results shows that the Becke3-LYP method is reasonable in describing the electronic structures of anions and dissociative attachment dynamics, while significant differences between MP2 and Becke3-LYP results are shown for the dissociation potential curves of CH2ClCN→CH2CN＋Cl^-.

Atomic structure and collision dynamics with highly charged ions

The research progresses on the investigations of atomic structure and collision dynamics with highly charged ions based on the heavy ion storage rings and electron ion beam traps in recent 20 years are reviewed.The structure part covers test of quantum electrodynamics and electron correlation in strong Coulomb field studied through dielectronic recombi-nation spectroscopy and VUV/x-ray spectroscopy.The collision dynamics part includes charge exchange dynamics in ion-atom collisions mainly in Bohr velocity region,ion-induced fragmentation mechanisms of molecules,hydrogen-bound and van de Waals bound clusters,interference,and phase information observed in ion-atom/molecule collisions.With this achievements,two aspects of theoretical studies related to low energy and relativistic energy collisions are presented.The applications of data relevant to key atomic processes like dielectronic recombination and charge exchanges involving highly charged ions are discussed.At the end of this review,some future prospects of research related to highly charged ions are proposed.

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.

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.

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.

Strongly correlated new state Fermi systems as a of matter

The aim of this review paper is to expose a new state of matter exhibited by strongly correlated Fermi systems represented by various heavy-fermion （HF） metals, two-dimensional liquids like 3He, compounds with quantum spin liquids, quasicrystals, and systems with one-dimensional quantum spin liquid. We name these various systems HF compounds, since they exhibit the behavior typical of HF metals. In HF compounds at zero temperature the unique phase transition, dubbed throughout as the fermion condensation quantum phase transition （FCQPT） can occur; this FCQPT creates flat bands which in turn lead to the specific state, known as the fermion condensate. Unlimited increase of the effective mass of quasiparticles signifies FCQPT; these quasiparticles determine the thermodynamic, transport and relaxation properties of HF compounds. Our discussion of numerous salient experimen- tal data within the framework of FCQPT resolves the mystery of the new state of matter. Thus, FCQPT and the fermion condensation can be considered as the universal reason for the non-Fermi liquid behavior observed in various HF compounds. We show analytically and using arguments based completely on the experimental grounds that these systems exhibit universal scaling behavior of their thermodynamic, transport and relaxation properties. Therefore, the quantum physics of different HF compounds is universal, and emerges regardless of the microscopic structure of the compounds. This uniform behavior allows us to view it as the main characteristic of a new state of matter exhibited by HF compounds.