The resonating valence bond state and high temperature superconductivity

A fluctuation theory is developed for the RVB state of high temperature superconductors in the Anderson model of high temperature superconductivity. The energy spectrum of fermion pairs in the RVB state is calculated by summing up a selected class of planar diagrams over all orders of perturbation theory. It is explicitly shown that the fermion pairs of the RVB state are pre-existing Cooper pairs which by undergoing a Bose condensation can become super-conducting Copper pairs. A part of the phase diagram is constructed showing conditions under which the RVB state becomes unstable with respect to both superconducting and magnetically ordered states.     

Systematic improvement of variational Monte Carlo using Lanczos iterations

We present a new numerical technique which combines the variational Monte Carlo and the Lanczos methods without suffering from the fermion sign problem. Lanczos iterations allow systematic improvement of trial wavefunctions while Monte Carlo sampling permits treatment of large lattices. As in the usual Lanczos method we find it useful to symmetrize the starting wavefunction in order to accelerate convergence. We apply our method to the 2D AFM Heisenberg model in the fermionic electron representation, which allows us to compare with results from the equivalent bosonic spin representation. Using d-wave RVB states as starting wavefunctions shows that after only one iteration between 70 and 80% of the difference between the variational energy and the ground state energy (as determined by GFMC) is recovered, and a similar improvement is observed in the second iteration. Leaving the spin-singlet sector by introducing antiferromagnetic correlations reduces the symmetry and the relative improvement in energy drops below 50% for one iteration. Our method allows us also to see trends in observables. Relative to the d-wave RVB states we find an enhancement in the spinspin correlations, consistent with the expectation that the true ground state has long-range order.     

d-Wave resonating valence bond states of fermionic atoms in optical lattices

We study controlled generation and measurement of superfluid d-wave resonating valence bond (RVB) states of fermionic atoms in 2D optical lattices. Starting from loading spatial and spin patterns of atoms in optical superlattices as pure quantum states from a Fermi gas, we adiabatically transform this state to an RVB state by a change of the lattice parameters. Results of exact time-dependent numerical studies for ladders systems are presented, suggesting generation of RVB states on a time scale smaller than typical experimental decoherence times.     

Nature of spin excitations in two-dimensional mott insulators: undoped cuprates and other materials

We investigate the excitation spectrum of a two-dimensional resonating valence bond (RVB) state. Treating the pi-flux phase with antiferromagnetic correlations as a variational ground state, we recover the long wavelength magnon as an "RVB exciton." However, this excitation does not exhaust the entire spectral weight and the high-energy spectrum is dominated by fermionic excitations. The latter can be observed directly by inelastic neutron scattering, and we predict their characteristic energy scales along different high symmetry directions in the magnetic Brillouin zone. We also interpret experimental results on two magnon Raman scattering and midinfrared absorption within this scenario.     

Holon kinetic energy in the RVB state

We have used a low energy variational RVB wave function to evaluate the kinetic energy of holons in the dilute limit. We report results on a 5×5 cluster; from the first 8 moments of the density of states, we estimate a lower band edge for the holon, which is fairly insensitive to details of the RVB wave function. This band edge is higher than the corresponding one for a hole in the Néel state, by about 0.08t, in the limitU/t.     

Spin liquid in an almost ferromagnetic Kondo lattice

A theory of stabilization of a spin liquid in a Kondo lattice at temperatures close to the temperature of antiferromagnetic instability has been developed. Kondo exchange scattering of conduction electrons leads to emergence of a state of the spin liquid of the resonating valence bonds (RVB) type at T>T _K. Owing to this stabilization, low-energy processes of Kondo scattering with energies below T _K are frozen so that the “singlet” state of the Kondo lattice is not realized; instead a strongly correlated spin liquid with developed antiferromagnetic fluctuations occurs. A new version of the Feynman diagram technique has been developed to describe interaction between spin fluctuations and resonant valence bonds in a self-consistent manner. Emergence of a strongly anisotropic RVB spin liquid is discussed. Zh. éksp. Teor. Fiz. 112, 729–759 (August 1997)     

The first principle study on the electronic structure and spin ordering of the rare earth palladium sulfide, EuPd3S4

We have performed relativistic first-principles full-potential linearized augmented plane wave (FLAPW) calculation for rare earth palladium sulfide EuPd₃S₄ in the ferromagnetic and antiferromagnetic states. The density of 4f electrons of Eu is taken from a local-spin-density approximation self-interaction correction (LSDA-SIC) atomic calculation. EuPd₃S₄ is found to exhibit antiferromagnetic ordering in its ground state. The charge, orbital, magnetic moment and spin ordering are explained with the electronic structure, the orbital-projected density of states and the total energy study. EuPd₃S₄ is found to be stable in the body-centered Type-I antiferromagnetic state, in agreement with experimental results. Different Eu states are found in antiferromagnetic ordering. The magnetic moments of different states obtained through spin-polarized calculation are also in good agreement with experimental results. The phenomena observed are explained by the orbital hybridization of Eu and Pd ions as compared with the free ions.     

Electronic model for CoO2 layer based systems: chiral resonating valence bond metal and superconductivity

Takada et al. have reported superconductivity in layered Na(x)CoO(2)yH(2)O (T(c) approximately equal to 5 K). We model a reference neutral CoO2 layer as an orbitally nondegenerate spin-1/2 antiferromagnetic Mott insulator on a triangular lattice and Na(x)CoO(2)yH(2)O as electron doped Mott insulators described by a t-J model. It is suggested that at optimal doping chiral spin fluctuations enhanced by the dopant dynamics lead to a gapful d-wave superconducting state. A chiral resonating valence bond (RVB) metal, a parity and time (PT) reversal violating state with condensed RVB gauge fields, with a possible weak ferromagnetism, and low temperature p-wave superconductivity are also suggested at higher dopings.     

On instabilities of electron systems in the mean field approximation

Various instabilities of quasi-one-dimensional electron systems are examined in the mean field approximation. In addition to the charge density wave and the superconducting states, the antiferromagnetic state, described by the different orbitals for different spins and the spin density methods, is also considered. A phase diagram of these states is constructed.     

Unconventional superconductivity with a sign reversal in the order parameter of LaFeAsO1-xFx

We argue that the newly discovered superconductivity in a nearly magnetic, Fe-based layered compound is unconventional and mediated by antiferromagnetic spin fluctuations, though different from the usual superexchange and specific to this compound. This resulting state is an example of extended s-wave pairing with a sign reversal of the order parameter between different Fermi surface sheets. The main role of doping in this scenario is to lower the density of states and suppress the pair-breaking ferromagnetic fluctuations.     

LiFeAs超导体中磁性与声子软化

运用第一性原理密度泛函理论研究了铁基超导体LiFeAs的电子结构和声子谱.计算得到的LiFeAs基态具有涨落的条型反铁磁构型.通过比较LiFeAs在非磁态与条形反铁磁态下的声子态密度,发现,LiFeAs中各向异性自旋互作用的竞争产生了不稳定的自旋密度波和部分晶格位置弛豫,导致Fe和As原子振动模式的软化,从而提高电声子耦合强度.因此,自旋-声子互作用对非常规超导电性有重要贡献. 关键词： 铁基超导体 反铁磁序 超导电性 电声子耦合     

Ferromagnetic surface states of antiferromagnetic nickel sulphide

We have calculated the surface state density on the (001) surface (assumed to consist of nickel atoms) of the antiferromagnetic phase of hexagonal nickel sulphide. We find that a surface state only exists for one spin and we style it a ferromagnetic surface state. The density of surface states has been calculated and is compared to the bulk density of states. Some possible effects of the surface state band are considered.     

Localized magnetics states in itinerant electron antiferromagnet

The influence of the itinerant electron antiferromagnetic state on the conditions for the existence or nonexistence of localized moments is investigated. Assuming a non-pertubed antiferromagnetic state, simple conditions are given for the occurence of a localized moment and the phase diagram is determined. The main result is that due to the modified density of states, in the antiferromagnetic phase the standard Anderson conditions are slightly modified even in the limit |E| ～ Δ.     

Edge-state magnetism in hydrogenated armchair carbon nanotubes

We have investigated the antiferromagnetic edge states in hydrogenated carbon nanotubes by using the density functional theory calculations. The total energy difference between the antiferromagnetic and ferromagnetic states, corresponding to the exchange energy gain stabilizing the antiferromagnetic state, changes by an order of magnitude by controlling the hydrogen adsorption pattern and is nearly independent of the nanotube size for a properly chosen pattern, indicating that the antiferromagnetic edge states in the real size nanotubes can be realized at high temperatures. The coexisting zigzag and bearded edges in the hydrogenated CNTs are believed to enhance the exchange energy gain.     

Underdoped manganites: Canted antiferromagnetic ordering or two-phase ferro-antiferromagnetic state?

We calculate the energy of charge-carrier-induced canted ordering in conducting layered antiferromagnetic systems with double exchange. The quantum approach to the d-spins is used. In the jellium model the energy of the canted state is lower than the energies of both collinear ferro-and antiferromagnetic states over a certain range of charge carrier densities, beginning with arbitrarily small densities. Nevertheless, the canted state cannot be realized, because it is unstable against charge-carrier density fluctuations. The two-phase ferro-antiferromagnetic state can play the role of an alternative to canting. The case of an intermediate electronic-impurity phase separation is investigated. Zh. éksp. Teor. Fiz. 114, 2225–2237 (December 1998) Published in English in the original Russian journal. Reproduced here with stylistic changes by the Translation Editor.     

Magnetic moment of iron atoms in Fe-Al body-centered cubic alloys as a function of the nearest environment

The Fe-Al systems in the concentration range from 29 to 44 at. % Al are investigated in terms of the density functional theory. It is shown that, in the system under consideration, there can exist three magnetic states with close energies. Two of these three magnetic states have collinear magnetic moments (the ferromagnetic and antiferromagnetic states), and the third is a spin-spiral state. In collinear magnetic structures, the local magnetic moments are determined by the nearest chemical environment and, in the antiferromagnetic state, the iron atoms surrounded by a large number of aluminum atoms in their environment have a negative magnetic moment. The results obtained substantiate the applicability of modified models of the Jaccarino-Walker type for the interpretation of the experimental data obtained for Fe-Al alloys. The results of the calculations also indicate a significant role of Stoner excitations in the formation of magnetic order in these alloys.     

Long-range magnetic order and the darwin lagrangian

We simulate a finite system of N confined electrons with inclusion of the Darwin magnetic interaction in two and three dimensions. The lowest-energy states are located using the steepest descent quenching adapted for velocity dependent potentials. Below a critical density the ground state is a static Wigner lattice. For supercritical density the ground state has a nonzero kinetic energy. The critical density decreases with N for exponential confinement but not for harmonic confinement. The lowest-energy state also depends on the confinement and dimension: an antiferromagnetic cluster forms for harmonic confinement in two dimensions.     

Resonating valence bond states in doped square-lattice antiferromagnets: finite cluster calculations

We discuss some general features of the resonating valence bond (RVB) ansatz for the ground state of quantums=1/2 Heisenberg antiferromagnets (AFMs). For finite clusters of up to 16 spins on the square lattice we compare the exact ground state with a short-range correlated RVB trial wave function. Since in the pure square-lattice AFM the short-range correlated RVB state differs significantly from the real ground state we discuss different mechanisms that favour the RVB state. In particular, we study the influence of anisotropy, disorder and frustration, which could be relevant for slightly doped high-T _c superconducting materials. Furthermore, we discuss the influence of holes on the realization of a RVB state. We found that exchange disorder and, in particular, frustration and holes can favour a short-range correlated magnetic state, which is well described by a RVB state.     

Half-metallic ferromagnetism and band gap reduction in Cu-doped zinc-blende BeO: First-principle study

In this paper, we report ferromagnetism in copper doped zinc-blende BeO. Our first-principles calculations based on spin density functional theory predicts a total magnetic moment of 1 μB per copper when copper substitutes beryllium in BeO, where 0.58 μB is localized at Cu atom. The results obtained show that the ferromagnetic state is 34 meV lower than the antiferromagnetic state. Calculations indicate an appreciable band gap reduction in BeO. The analysis of the partial density of states reveals that ferromagnetism and reduction of BeO band gap are principally due to the strong p–d coupling of О and Cu.