Ground state correlation in the two-dimensional polarized electron gas

The ground state energy and radial distribution functions of the polarized two-dimensional electron gas with valley degeneracyn _v =1 and 2 are calculated using the hypernetted-chain approximation with the effective correlation factor method for Fermions. The paramagnetic susceptibility is calculated and compared with experiment in silicon inversion layers.     

Ground state correlations and electron scattering

The effect of random phase ground state correlations on charge densities and elastic electron scattering cross sections is studied for²⁰⁸Pb and⁴⁰Ca. Modifications of the charge densities relative to densities obtained by Hartree-Fock calculations with a density dependent force are studied using different RPA wave functions. The differences with respect to the HF charge distributions are discussed.     

Ground state valency and spin configuration of the Ni ions in nickelates

The ab initio self-interaction-corrected local-spin-density approximation is used to study the electronic structure of both stoichiometric and nonstoichiometric nickelates. From total energy considerations it emerges that, in their ground state, both LiNiO2 and NaNiO2 are insulators, with the Ni ion in the Ni3+ low-spin state (t(2g)(6)e(g)(1)) configuration. It is established that a substitution of a number of Li/Na atoms by divalent impurities drives an equivalent number of Ni ions in the NiO2 layers from the Jahn-Teller (JT)-active trivalent low-spin state to the JT-inactive divalent state. We describe how the observed considerable differences between LiNiO2 and NaNiO2 can be explained through the creation of Ni2+ impurities in LiNiO2. The indications are that the random distribution of the Ni2+ impurities might be responsible for the destruction of the long-range orbital ordering in LiNiO2.     

Phase transitions in electron systems with short-range pairing interactions: Ground state

We propose a real-space, tight-binding model of electrons with short-range pairing interactions. The model involves a competition between the ordinary single particle hoppingt and an attractive interactionV between the singlet electronic pairs formed on neighboring lattice sites. The Hamiltonian effectively describes a mechanism for pair formation. We study the ground-state properties of its onedimensional version using numerically exact finite chain calculations for up toN= 10 sites. The ground-state wave functions, the energy spectrum, and various ground-state correlation functions are calculated with the help of an exactly equivalent system of two coupledS=1/2 spin chains. The results indicate the existence of a transition between the band and the localized pairs situation. The transition takes place forV/t= 1.4–0.1 and appears to be of essential singularity type. Comparison with other models used for pairing phenomena, like the negativeU-Hubbard model is made.     

Ground state of alloys by the method of the electron density functional

An expression for the total energy of an alloy with an arbitrary degree of long-range order is written within the framework of the method of the electron-density functional. A method is proposed for calculation of the Coulomb, kinetic, and exchange-correlation energies. The ground state of the alloys Na-Li and Rb-K is investigated.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 11, pp. 35–41, November, 1978.     

Single-particle spectrum of the degenerate electron gas IV. Ground state energy

Results for the ground state energy of the electron gas calculated from a spectrum containing plasmaron structure compare well with values from the dielectric formulation.     

Ground state correlation effects on the Gamow-Teller strength distribution in 48Ca

We calculate the Gamow-Teller strength distribution in ⁴⁸Ca using an extended second RPA which explicitly includes ground state correlations. The following effects are taken into account: (i) the reduction of the 1p1h matrix elements due to the partial occupation of single-particle orbitals, (ii) the modification of the 1p1h Green function in the presence of ground state correlations and 2p2h correlations in the excited states, (iii) renormalization of the external field and (iv) the pure 2p2h response due to unblocking of the ground state. The first three effects largely cancel in the region of the Gamow-Teller resonance while the last two cancel at higher energies. The resulting strength distribution is therefore quite similar to the one obtained previously in second RPA.     

Ground state pairing correlation competes in the doped triangular lattice Hubbard model

By using the constrained path quantum Monte carlo method, we study the ground state paring correlations in the t ? U ? V Hubbard model on the triangular lattice. It is shown that pairings with various symmetries dominate in different electron filling regions. The pairing correlation with fn-wave symmetry dominates over other pairings around half fillings, and as the electron filling decreases away from the half filling, the d + id-wave pairing correlation tends to dominate. As the electron filling is bellow the Van Hove singularity, the f-wave pairing dominates. These crossovers are due to the interplay of electronic correlation and geometric frustration, associating with the competition between the antiferromagnetic correlations and ferromagnetic fluctuations. Our findings reveal the possible magnetic origin of superconductivity, and also provide useful information for the understanding of superconductivity in Na _x CoO₂·H₂O and the organic compounds.     

Ground state formation in a strong hubbard correlation regime in iron monosilicide

Low-temperature anomalies in the physical properties of iron monosilicide are analyzed based on the results of thorough measurements of the conductivity, Hall coefficients, thermo emf, and magnetic characteristics of high-quality single-crystal FeSi samples at liquid helium (LHe) and intermediate temperatures. It is demonstrated that the most adequate and consistent interpretation of the experimental magnetic, transport, and optical characteristics can be given within the framework of the Hubbard model. The model parameters are determined and the arguments are presented which provide evidence of the spin polaron formation and the density of state (DOS) renormalization taking place in FeSi in the vicinity of the Fermi energy at intermediate temperatures. It was found that a decrease in the sample temperature in the region of T < T _c ≈ 15 K is accompanied by a transition to a coherent regime of the spin density fluctuations. As a result, the ferro-magnetic character of the interaction leads to the formation of magnetic microdomains with a characteristic size ～10 Å. The exchange-induced magnetization enhancement in the vicinity of charge carriers in these microdomains probably accounts for the anomalous components in the Hall coefficient and the magnetization hysteresis observed in FeSi at LHe temperatures. The nature of the low-temperature transition at T _m ≈ 7 K in the system of interacting magnetic microparticles in iron monosilicide is discussed.     

Nonlocal density approximation to exchange and correlation: Ground state properties of solid copper and vanadium

Fermi surface parameters and x-ray scattering form factors of Cu and V are calculated using an approximation for the exchange-correlation potential, which is nonlocal in the electronic density. For Cu the results are very close to recent experimental data, especially the neck radius of the Fermi surface is reproduced almost exactly. For V, where previous calculations in LDA so far gave much too large Fermi surface ellipses, non-local effects in the long range part of the xc-potential decrease the size of these ellipses so drastically, that they now become too small. The residual discrepancy may be attributed to a local approximation of the short range part of the xc-potential in the present calculation.     

Role of electron correlation in the polydeprotonation of benzene to form trianions

Computations for anion, dianions, and trianions of benzene are carried out to study the role of electron correlation in the polydeprotonation of benzene leading to benzene trianions both in the singlet and triplet states. The computations, while assessing the use of polarization and diffuse functions, are performed with Møller–Plesset second‐order (MP2) perturbation theory and coupled‐cluster theory up to the level of CCSD(T)/6‐311++G(d,p)//MP2/6‐311++G(d,p), and with density functional theory (DFT) employing a hybrid, B3LYP, and a meta‐hybrid, M05‐2X, exchange‐correlation functionals with Gaussian basis set 6‐311++G(d,p) and correlation consistent basis set aug‐cc‐pVDZ. The deprotonation energies, including zero‐point energy correction, of benzene anion and dianions are found to be highly sensitive to the quantum mechanical method and the basis set used. The formation of dianions and trianions, where the anionic centers lie adjacent to each other, is observed with unusual behavior in the deprotonation energy and the geometrical parameters obtained from the different level of the theories. The two exchange‐correlation functionals compared show contrasting and unusual results for the trianionic species particularly for the triplet states, even if the diffuse functions are included in the basis set. Besides this, the ortho‐dianion and 1,3,5‐trianion are predicted to be ground‐state triplet at CCSD(T)/6‐311++G(d,p)//MP2/6‐311++G(d,p) and DFT/M05‐2X/6‐311++G(d,p) levels, whereas DFT/B3LYP/6‐311++G(d,p) predicts meta‐dianion and 1,2,3‐trianion to be ground‐state triplet where all the anionic centers lie adjacent to each other. Copyright © 2014 John Wiley & Sons, Ltd.     

Ground state in FeS

From a Mössbauer study of oriented single crystals of Fe_0.996S and Fe_0.93S at 615 K (above the Néel transition $\text{T}{}_{\mathrm{N}}\text{\$}\text{?}\text{598}\text{K}$) the sign of the quadrupole splitting is determined to be negative thereby indicating the ground state is ${}^5\text{A}{}_1$.     

Fast initialization of the spin state of an electron in a quantum dot in the Voigt configuration

We consider the initialization of the spin state of a single electron trapped in a self-assembled quantum dot via optical pumping of a trion level. We show that with a magnetic field applied perpendicular to the growth direction of the dot, a near-unity fidelity can be obtained in a time equal to a few times the inverse of the spin-conserving trion relaxation rate. This method is several orders of magnitude faster than with the field aligned parallel, since this configuration must rely on a slow hole spin-flip mechanism. This increase in speed does result in a limit on the maximum obtainable fidelity, but we show that for InAs dots, the error is very small.     

Exact ground-state correlation functions of one-dimensional strongly correlated electron models with resonating-valence-bond ground state

We investigate one-dimensional strongly correlated electron models which have the resonating-valence-bond state as the exact ground state. The correlation functions are evaluated exactly using the transfer matrix method for the geometric representations of the valence-bond states. In this method, we only treat matrices with small dimensions. This enables us to give analytical results. It is shown that the correlation functions decay exponentially with distance. The result suggests that there is a finite excitation gap, and that the ground state is insulating. Since the corresponding noninteracting systems may be insulating or metallic, we can say that the gap originates from strong correlation. The persistent currents of the present models are also investigated and found to be exactly vanishing.     

Ground state properties of titaniumdiboride

Abstract

The electronics structure, the charge distribution and the total energy of hexagonal titaniumdiboride are calculated using non-local pseudopotentials in both the local density approximation (LDA) and the generalized gradient expansion approximation (GGA). In the LDA we obtain a = 3.023 Å, c = 3.166 Å and B_o = 271. GPa. For these quantities the GGA values are slightly lower and both compare well with experiment. We also determined selected elastic constants by fitting the total energies to a quadratic surface in the lattice parameters. Using strains that do not break the hexagonal symmetry we obtain C₁₁ + C₁₂ = 777.GPa, C₁₃ = 83. GPa and C₃₃ = 568. GPa. Again slightly lower values are obtained using the GGA. These values agree well with a recent experiment.     

Ground state theory of delta-Pu

Correlation effects are important for making predictions in the delta phase of Pu. Using a realistic treatment of the intra-atomic Coulomb correlations we address the long-standing problem of computing ground state properties. The equilibrium volume is obtained in good agreement with experiment when taking into account Hubbard U of the order 4 eV. For this U, the calculation predicts a 5f(5) atomiclike configuration with L = 5, S = 5/2, and J = 5/2 and shows a nearly complete compensation between spin and orbital magnetic moments.     

Ground state spectrum of methylcyanide

The rotational spectrum of methylcyanide (acetonitrile) in the ground vibrational state was measured in the spectral region from 91 to 810 GHz using the Cologne and Tsukuba spectrometers operated in the Doppler-limited and sub-Doppler saturation layouts. The resolution of the saturation Lamb-dip measurements is estimated to be about 1 kHz at the best of circumstances and the measuring accuracy of 10-60 kHz depending very sensitively on the quality of the spectrum. In the cases of rotational transitions with the low quantum number J (J<18) and with a low difference of the rotational quantum numbers J−K, the resolved or partly resolved hyperfine structures of the rotational transitions were observed. Together with the most accurate data from the literature, the newly measured experimental data were analyzed using the traditional polynomial energy formula as well as the Padè approximant for the effective rotational Hamiltonian. The resulting rotational, centrifugal distortion, and hyperfine structure spectroscopic constants were obtained with a significantly higher accuracy than the ones listed in the literature. In addition, an anomalous accidental resonance was detected between the K=14 ground state levels and the K=12, +l levels in the excited v₈=1 vibrational state.