Andreev-Lifshitz supersolid revisited for a few electrons on a square lattice. I

In 1969, Andreev and Lifshitz have conjectured the existence of a supersolid phase taking place at zero temperature between the quantum liquid and the solid. In this and a succeeding paper, we re-visit this issue for a few polarized electrons (spinless fermions) interacting via a U/r Coulomb repulsion on a two dimensional L×L square lattice with periodic boundary conditions and nearest neighbor hopping t. This paper is restricted to the magic number of particles N = 4 for which a square Wigner molecule is formed when U increases and to the size L = 6 suitable for exact numerical diagonalizations. When the Coulomb energy to kinetic energy ratio r _s = UL/(2t ) reaches a value r _s ^F ≈ 10, there is a level crossing between ground states of different momenta. Above r _s ^F, the mesoscopic crystallization proceeds through an intermediate regime ( r _s ^F < r _s < r _s ^W ≈ 28) where unpaired fermions with a reduced Fermi energy co-exist with a strongly paired, nearly solid assembly. We suggest that this is the mesoscopic trace of the supersolid proposed by Andreev and Lifshitz. When a random substrate is included, the level crossing at r _s ^F is avoided and gives rise to a lower threshold r _s ^F(W) < r _s ^F where two usual approximations break down: the Wigner surmise for the distribution of the first energy excitation and the Hartree-Fock approximation for the ground state. Received 21 June 2002 Published online 14 February 2003 RID="a" ID="a"e-mail: jpichard@cea.fr     

On the ground state energy of a two-dimensional electron fluid

A new theory of the ground state energy of a two-dimensional electron fluid is presented. It is shown that the ring diagram contribution changes its analytical behavior atr _s =2^1/2, wherer _s is the usual density parameter defined by r_S = 1/a ₀( n)^1/2,a ₀ being the Bohr radius andn is the electron density. For smallr _s , a high density series is obtained in agreement with the previous calculation. For larger _s , a hitherto unknown low density series is obtained. In the low density region, the first order exchange energy is completely cancelled out by a term from the ring contribution so that the ground state energy decreases in proportion tor _s ^–2/3 , followed byr _s ^/–4/3 and higher order terms. The energy is found to be minimum atr _s=1.4757, the minimum value being –0.481915 Rydbergs.     

二维电子体系在高密度下的稳定性

本文计算了高密度的二维电子体系的边缘能(将二维体系沿某一直线解离成两片时,形成单位长度新边缘所需要的能量)。结果发现,当r_ss^(c)(约0.415)时,边缘能变负,从而表明在高密度下,二维电子气的基态有可能发生不稳。我们分别讨论了二维非束缚的电子气和束缚的电子气基态的稳定性,并在一个简化的模型下给出了束缚的电子气基态稳定性的判据。 关键词：     

Resonant acceptor states and terahertz stimulated emission of uniaxially strained germanium

The stimulated emission spectrum of uniaxially strained p-Ge is presented. The energy spectrum of the states of a shallow acceptor in Ge under uniaxial compression is calculated. The threshold pressure at which the acceptor state split off from the ground state becomes resonant is found. The pressure dependence of the width of this resonant level is calculated. The stimulated emission lines are identified. In particular, it is shown that the principal emission peak corresponds to the transition of holes from the resonant 1s (1s _r) state to the local p _±1 state. The probabilities of optical transitions are calculated. A mechanism of population inversion due to the intense resonant scattering of hot holes with an energy corresponding to the position of the 1s _r level is proposed. Zh. éksp. Teor. Fiz. 115, 89–100 (January 1999)     

Rigorous evaluation of the ring diagram contribution to the ground state energy of an electron gas

The ground state energy and the correlation energy of an electron gas are evaluated rigorously without using the smallr _s expansion and the small momentum-transfer approximation in the ring diagram contribution and taking into consideration the first order and second order exchange graphs. The Fermi momentum is determined by solving the number density equation without using iteration and is compared with that obtained by iteration. The ground state energy is found to stay positive in contrast to the iterative solution which becomes negative beyond a certain value ofr _s .     

Correlation energy of 2-D electrons

The correlation energy and the Fermi momentum of an electron gas in 2-D are evaluated explicitly as functions of density. The ring diagram and first- and second-order exchange contributions are treated. In comparison with the 3-D case, the kinetic energy for the same r_s is approximately one-half and the exchange and correlation energies are somewhat larger. The ground state energy plotted against r_s shows a minimum at around r_s = 1.65 with a minimum value of ?0.9858 Ryd. If the third-order ring contribution is added, the curve is shifted upward. The correlation energy is ?0.6258 to order e⁴. The third-order ringw contribution increases this value almost linearly with r_s. The Fermi momentum decreases with r_s due to the contribution. Different from the 3-D case, no ln r_s term appears in the correlation energy within the approximation.     

Ferromagnetism of the electron gas

The ground-state energy of the ferromagnetic electron gas is calculated for the relative polarizationζ=0−1 and the interelectron separationr _s =5−12. The method consists in describing the electron gas approximately by a quadratic boson Hamiltonian, and contains the random-phase approximation as a special case. Numerical studies show that in both the random-phase and the present approximations the paramagnetic state has the lowest energy: the energy increases withζ for all values ofr _s considered. In the present approximation instabilities are found to occur forr _s above a critical value, due to exchange processes of finite momentum transfers. Forζ=0 this critical value ofr _s is 9.4; it decreases with increasingζ. However, the fully-polarized state (ζ=1), which lies above the rest, is always stable. The conclusions are as follows: (1) Forr _s <9.4 the electron gas is paramagnetic. (2) Atr _s =9.4 it goes over to the fully-polarized ferromagnetic state. (3) This phase transition requires an energy absorption of 0.03 rydberg per electron. (4) The fully-polarized state is not obtainable as the limitζ→1.     

Effect of a lattice upon an interacting system of electrons in two dimensions: Breakdown of scaling and decay of persistent currents

The ground state of an electron gas is characterized by the interparticle spacing to the effective Bohr radius ratio r _s = a/a _B ^*. For polarized electrons on a two dimensional square lattice with Coulomb repulsion, we study the threshold value r _s ^* below which the lattice spacing s becomes a relevant scale and r _s ceases to be the scaling parameter. For systems of small ratios s/a _B ^*, s becomes only relevant at small r _s (large densities) where one has a quantum fluid with a deformed Fermi surface. For systems of large s/a _B ^*, s plays also a role at large r _s (small densities) where one has a Wigner solid, the lattice limiting its harmonic vibrations. The thermodynamic limit of physical systems of different a _B ^* is qualitatively discussed, before quantitatively studying the lattice effects occurring at large r _s . Using a few particle system, we compare exact numerical results obtained with a lattice and analytical perturbative expansions obtained in the continuum limit. Three criteria giving similar values for the lattice threshold r _s ^* are proposed. The first one is a delocalization criterion in the Fock basis of lattice site orbitals. The second one uses the persistent current which can depend on the interaction in a lattice, while it becomes independent of the interaction in the continuum limit. The third one takes into account the limit imposed by the lattice to the harmonic vibrations of the electron solid.Received: 20 January 2004, Published online: 18 June 2004PACS: 71.10.-w Theories and models of many-electron systems - 71.10.Fd Lattice fermion models (Hubbard model, etc.) - 73.20.Qt Electron solids     

On the ground state energy of a two-dimensional electron fluid

A new theory of the ground state energy of a two-dimensional electron fluid is presented. It is shown that the ring diagram contribution changes its analytical behavior atr _s =2^1/2, wherer _s is the usual density parameter defined by r_S = 1/a ₀(π n)^1/2,a ₀ being the Bohr radius andn is the electron density. For smallr _s , a high density series is obtained in agreement with the previous calculation. For larger _s , a hitherto unknown low density series is obtained. In the low density region, the first order exchange energy is completely cancelled out by a term from the ring contribution so that the ground state energy decreases in proportion tor _s ^?2/3 , followed byr _s ^/?4/3 and higher order terms. The energy is found to be minimum atr _s=1.4757, the minimum value being ?0.481915 Rydbergs.     

Ground-state properties of jellium metals with low electron densities

The ground state of a three-dimensional electron gas is theoretically investigated within the framework of the local spin density approximation with the Perdew–Zunger exchange-correlation energy. The system has been found to be in a one- or two-dimensional crystal state, when the Wigner sphere radius r_s has an intermediate value. At r_s=60, a triangular lattice with the lattice spacing 96.10 is the lowest energy state among fluids, 1D, 2D, and 3D crystals.     

Numerical results for ground states of spin glasses on Bethe lattices

The average ground state energy and entropy for ±J spin glasses on Bethe lattices of connectivities k + 1 = 3..., 26 at T = 0 are approximated numerically. To obtain sufficient accuracy for large system sizes (up to n = 2¹²), the Extremal Optimization heuristic is employed which provides high-quality results not only for the ground state energies per spin e_k+1 but also for their entropies s_k+1. The results indicate sizable differences between lattices of even and odd connectivities. The extrapolated ground state energies compare very well with recent one-step replica symmetry breaking calculations. These energies can be scaled for all even connectivities k + 1 to within a fraction of a percent onto a simple functional form, e _{k + 1} = E _SK - (2E _SK + )/, where E _SK = - 0.7633 is the ground state energy for the broken replica symmetry in the Sherrington-Kirkpatrick model. But this form is in conflict with perturbative calculations at large k + 1, which do not distinguish between even and odd connectivities. We also find non-zero entropies per spin s_k+1 at small connectivities. While s_k+1 seems to vanish asymptotically with 1/(k + 1) for even connectivities, it is numerically indistinguishable from zero already for odd k + 1 ≥ 9. Received 9 August 2002 Published online 27 January 2003 RID="a" ID="a"e-mail: sboettc@emory.edu www.physics.emory.edu/faculty/boettcher     

Spectroscopic and structural proprieties of LiAr and LiAr<Subscript>2</Subscript> molecules

We determined and tried to understand the spectroscopic and structural properties of small LiAr and LiAr₂ molecules within a simple model considering LiAr as a result of interaction between a valence electron and a LiAr⁺ molecular ion. Potential energy curves, spectroscopic constants, and vibrational levels corresponding to the Li(2s, 2p, 3s, and 3p)+Ar dissociation are reported for the LiAr molecule. The depth of the potential well for the X ²Σ⁺ ground state is found to be 50 cm⁻¹ (the corresponding experimental value is (42.5±1.2) cm⁻1 [1]). R _e is determined to be 9.36 a.u. (the experimental value is 9.24 a.u.). For the first excited state A, R _e = 4.97 a.u. and D _e = 993cm ⁻¹ (the corresponding experimental values are 4.68 a.u. and (925−40) cm⁻¹, respectively [1]). The spacing between the vibrational levels for the ground and first excited states is in very good agreement with the experiment. For the ground state, the difference between our results and the data of the most recent experiment is about 1 cm⁻¹. The model has been extended to study the LiAr₂ molecule in two forms (linear and triangular). We have determined the potential energy surfaces of the states dissociating to Li(2s, 2p)+Ar₂ and thus found the triangular form to be more stable as compared to the linear one. We have also calculated the transition energy between the ground state and first excited states of this molecule. The emission spectrum of the Li(2s)+Ar₂→Li(2p)+Ar₂ transition in both forms redshifts as compared to the Li(2s)→Li(2p) atomic transition.     

TiO基态 (X 3 Δr) 的势能函数与光谱常数

应用群论及原子分子反应静力学方法推导了TiO分子基态(X³Δ_r)的离解极限.采用不同的计算方法,包括密度泛函B3LYP,B3P86,BP86,B3PW91和MP2,MP4方法,结合不同基组计算了TiO分子基态的平衡核间距、能量和振动频率.研究表明,使用B3LYP方法,对O原子使用6-311+G基组,Ti原子使用6-311+ +G^**基组时计算得到的平衡几何结构、分子离解能和谐振频率与实验值符合得最好.使用优选出的方法和基组对T 关键词： TiO 势能函数 光谱常数 密度泛函理论     

Exchange and correlation energy of an inhomogeneous electron gas

A convenient expression is derived for the coefficient, B_xc(n), which determines the first gradient corrections to the exchange and correlation energy of an inhomogeneous electron gas. The result is exact to all orders in $\text{e}$² and is expressed in terms of the single particle progagator. A method of approximation, which is exact at high density, is given for the explicit evaluation of B_xc. Numerical results are given for B_xc in the metallic density range.     

Resonant electron impact excitation of highly charged Fe ions studied with a compact electron beam ion trap

We present extreme ultraviolet spectra of 3s3p–3s3d transitions in Fe¹⁴⁺ observed with a compact electron beam ion trap. The contributions of indirect excitation via a metastable state and resonant excitation are studied by observing the electron energy dependence of the spectra for the energy range of 60–210 eV. The results indicate that the 3s3d ¹D₂ level is directly excited from the 3s² ground state whereas the 3s3d ³D₃ level has a large contribution of the indirect excitation via the 3s3p ³P₂ metastable state. Comparisons with the theoretical excitation cross sections including MNn resonant excitations show good qualitative agreement with the experimental results for the electron energy dependent features.     

Nonlocal density functional calculation of the electron affinity of atoms

The weighted-density approximation (WDA) to the exchange-correlation potential V_xc (r) is used to compute electron affinities of atoms within the context of density functional theory. Good results are obtained for the affinities of H, O and F, but it is critical that the WDA must be applied in such a way as to preserve the correct asymptotic behaviour of V_xc (r).     

Integral equation theory of the exchange potential,HOMO–LUMO properties,and sum rules for the exchange-correlation force

Recently, a formally exact integral equation for the exchange potential V _x(r) has been presented by the authors. In the admittedly simplistic limit in which Slater–Kohn–Sham and Hartree–Fock determinants become equal, this integral equation reduces to that given by Della Sala and Görling. Here, a proposal is made to relate, but now approximately, the formally exact equation for V _x(r) to HOMO–LUMO properties. The addition of a correlation contribution V _c(r) to V _x(r), the sum being the exchange-correlation potential V _xc(r), is finally considered, some exact properties and especially sum rules for the force ??V _xc/?r being the focus.     

Note on the correlation energy of an electron gas

The residual ring diagram contribution which is due to the use of approximate eigenvalues and a momentum cutoff is evaluated and the terms of orderr _s in the correlation energy are given explicitly. The result is exact to orderr _s within neglect of the third order exchange contribution and improves the results of Du Bois, and Carr and Maradudin. The correlation energy plotted againstr _s connects rather smoothly to the low density results obtained recently by Stevens and Pokrant based on an entirely different variational method.This work was supported by the National Science Foundation     

Valence-bond studies on BH3

Valence-bond calculations using a minimal Slater basis set are reported for the ground state of BH₃. The energy obtained with various configurations is compared. A small build-up study involving configurations of natural atomic orbitals is described. The most important configuration is 1s²2sp _x p _y h ₁ h ₂ h ₃. Calculations using hybrid orbitals are described. The perfect pairing, resonance valence-state and molecular orbital approximations are compared with the valence-bond results. The perfect-pairing approximation involving neutral B gives a lower energy than the molecular orbital approximation.     

Andreev-Lifshitz supersolid revisited for a few electrons on a square lattice II

In this second paper, using N = 3 polarized electrons (spinless fermions) interacting via a U/r Coulomb repulsion on a two dimensional L×L square lattice with periodic boundary conditions and nearest neighbor hopping t, we show that a single unpaired fermion can co-exist with a correlated two particle Wigner molecule for intermediate values of the Coulomb energy to kinetic energy ratio r _s = UL/(2t ). This supports in an ultimate mesoscopic limit a possibility proposed by Andreev and Lifshitz for the thermodynamic limit: a quantum crystal may have delocalized defects without melting, the number of sites of the crystalline array being smaller than the total number of particles. When L = 6, the ground state exhibits four regimes as r_s increases: a Hartree-Fock regime, a first supersolid regime where a correlated pair co-exists with a third fully delocalized particle, a second supersolid regime where the third particle is partly delocalized, and eventually a correlated lattice regime. Received 22 October 2002 Published online 23 May 2003 RID="a" ID="a"e-mail: jpichard@cea.fr