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65 records · Page 4

Novel local symmetries and chiral-symmetry-broken phases in S = 1/2 triangular-lattice Heisenberg model

Using a nonmean-field approach the triangular-lattice S = 1/2 Heisenberg antiferromagnet with nearest- and next-nearest-neighbor couplings is shown undergo an Ising-type phase transition into a chiral-symmetry-broken phase (Kalmeyer-Laughlin-like state) at small T. Removal of next-nearest-neighbor coupling introduces a local Z2 symmetry, thereby suppressing any finite-T chiral order.

Baskaran, G.↗

Fe-57 and Sn-119 Moessbauer study of La2CuO(4-y), YBa2Cu3O(7-y) and SmBa2Cu3O(7-y)

Moessbauer studies reveal antiferromagnetic order in doped La2CuO(4-7): at 77 K, H = 476 kOe at Fe-57 and H is less that 10 kOe at Sn-119. Split-source and conventional absorber experiments on RBa2Cu3O(7-y) (R = Y, Sm) are consistent with occupation of 3 sites by Fe-57, the relative population depending on sample preparation and Fe concentration.

Jha, S.↗

Electron pairing in high-T(c) superconductors

For Cu-O systems, there may be considerable deviations from conventional antiferromagnetism when E(d)-E(p) is of about 0. When holes are introduced, then these systems may become superconductors because of the attractions between electron pairs.

Tsang, T.↗

Magnetism and electron pairing in high-Tc superconductors

Correlated wave functions are used for YBa2Cu3O(7-y) where epsilon(d)-epsilon(p) is about 0 for Cu3d- and 02p-electrons. The electrons are delocalized (metallic) for y less than 0.5 with weak and temperature-independent paramagnetism. In contrast, the systems are conventional antiferromagnetic insulators for y greater than 0.6 with a narrow y between 0.5 and 0.6 transition region. These results are in agreement with magnetic and neutron diffraction data.

Tsang, T.↗

Reflectivity and other physicochemical properties of Mn-substituted goethites and hematites

Goethite-bearing samples with values of Mn(s) (Mn/(Mn+Fe) mole fraction) up to 0.206 were synthesized by precipitation from alkaline solution. Samples with Mn(s) less than or equal 0.061 were single-phase Mn-goethites: samples with higher Mn(s) values contained another Mn-bearing phase (probably jacobsite). Mn-hematites were prepared by dehydroxylation of corresponding Mn-goethites at 500 C. Orthorhombic a and b unit cell dimensions of Mn-goethites changed in a linear manner with Mn(s), but not at rates predicted by the Vegrad law. Hexagonal unit cell dimensions of Mn-hematites did not vary with Mn(s). Moessbauer parameters isomer shift (IS), quadrupole splitting (QS), and hyperfine field (B(sub hf)) were measured at 293 and 15 K. For all single-phase Mn-goethites and Mn-hematites (Mn(s) less than or equal 0.061), magnetic splitting was observed at both temperatures. At 293 K, small but systematic decreases in B(sub hf) were observed with increasing Mn substitution; IS and QS were not dependent on Mn(s). Mn substitution strongly lowered the Morin transition temperature of hematite. At 15 K, the Morin transition was not present for Mn(s) greater than 0.020(4). The saturation magnetization of Mn-goethites and Mn-hematites (Mn(s) less than or equal 0.061) was the expected zero (within error) for antiferromagnetic goethite and for hematites obtained from dehydroxylation of goethites. Mn-geothites with Mn(s) greater than 0.061 were magnetic because of the presence of strongly magnetic jacobsite. For reflectivity spectra, bands resulting from MN(3+) were centered near 454 and 596 nm for Mn-goethites and near 545 and 700 nm for Mn-hematites. There is evidence for a approximately 700 nm band in spectral data for Martian bright regions, but association of it with Mn(3+) is not a unique interpretation. Comparison of laboratory and Martian spectral data implies that Mn(s) less than 0.032 for the Mn(3+) content of Martian hematites.

Vempati, R. K.↗

Electronic properties of Y-Ba-Cu-O superconductors as seen by Cu and O NMR/NQR

Nuclear Magnetic Resonance (NMR) and Nuclear Quadrupole Resonance (NQR) allow the investigation of electronic properties at the atomic level. We will report on such studies of typical members of the the Y-Ba-Cu-O family such as YBa2Cu30(6 + x) (1-2-3-(6 + x)), YBa2Cu4O8 (1-2-4) and Y2Ba4Cu7015 (2-4-7) with many examples of recent work performed in our laboratory. In particular, we will deal with Knight shift and relaxation studies of copper and oxygen. We will discuss important issues of current studies such as: (1) Existence of a common electronic spin-susceptibility in the planes (and perhaps in the chains) of 1-2-4; (2) Strong evidence for the existence of a pseudo spin-gap of the antiferromagnetic fluctuations in 1-2-4 and 2-4-7; (3) Evidence for d-wave pairing in 1-2-4; (4) Strong coupling of inequivalent Cu-O planes in 2-4-7 and possible origin for the high Tc value of this compound; and (5) The possibility to describe NMR data in the framework of a charge-excitation picture.

Brinkmann, D.↗

High pressure synthesis and magnetic studies of quasi one dimensional systems Sr(n-1)Cu(n+1)O(2n) (n=3,5)

SrCu2O3 and Sr2Cu3O5 containing two-leg and three-leg S = 1/2 ladders made of antiferromagnetic Cu-O-Cu linear bonds, respectively, were synthesized at high pressure, and their crystallographic and magnetic properties were investigated. Both susceptibility and T(1) data of NMR (nuclear magnetic resonance) revealed the existence of a large spin gap only for SrCu2O3. Superconductivity, which had been predicted theoretically for carrier-doped SrCu2O3 could not be realized although partial substitution of La(3+) for Sr(2+) seemed to be carried out successfully. Electron carriers injected seems to remain localized.

Azuma, M.↗

Cr2 Revisited

Abstract Cr2 is studied at the coupled cluster singles and doubles level of theory, including a perturbational estimate of the connected triples [CCSD(T)]. Both spin restricted, RCCSD(T), and spin unrestricted, UCCSD(T), approaches are used. The UCCSD(T) bond length is much longer than the experimental value, while the RCCSD(T) bond length is shorter. This difference is due to the inability of the spin restricted Hartree-Fock reference to describe the antiferromagnetic coupling at larger r values. In contrast with the results obtained using density functional theory in conjunction with older functionals, the results obtained with recently developed functionals are in agreement with the UCCSD(T) results.

Bauschlicher, Charles W., Jr.↗

Hematite at Meridiani Planum, Mars, Investigated by Simultaneous Fitting of MER Mossbauer Spectra

The Mars Exploration Rover Opportunity encountered sedimentary outcrop rocks at its landing site. Spherules with diameters in the millimeter range were found to weather from the outcrop rocks. With Opportunity s miniaturised M ssbauer spectrometer MIMOS II, hematite was detected in spherules and in the outcrop matrix [1,2]. Figure 1 shows the target Berry Bowl, where brushed outcrop and an accumulation of spherules could be investigated on sols 46 and 48 of Opportunity s mission. Hematite undergoes a transition from a weakly ferromagnetic above to an antiferromagnetic state below the Morin temperature (T(sub M) approx.265 K for chemically pure, crystalline hematite). The magnetic hyperfine splitting (B(sub hf)) shows a general decrease with increasing temperature and a drop of approx.0.8 T at T(sub M). The quadrupole splitting ((Delta)EQ) changes its sign at T(sub M), with negative values above and positive values below the transition. Crystallinity and particle size influence the magnitude and temperature dependence of the magnetic splitting and the quadrupole splitting [3].

Fleischer, I.↗

The Quantum Approximation Optimization Algorithm for MaxCut: A Fermionic View

Farhi et al. recently proposed a class of quantum algorithms, the Quantum Approximate Optimization Algorithm (QAOA), for approximately solving combinatorial optimization problems. A level-p QAOA circuit consists of steps in which a classical Hamiltonian, derived from the cost function, is applied followed by a mixing Hamiltonian. The 2p times for which these two Hamiltonians are applied are the parameters of the algorithm. As p increases, however, the parameter search space grows quickly. The success of the QAOA approach will depend, in part, on finding effective parameter-setting strategies. Here, we analytically and numerically study parameter setting for QAOA applied to MAXCUT. For level-1 QAOA, we derive an analytical expression for a general graph. In principle, expressions for higher p could be derived, but the number of terms quickly becomes prohibitive. For a special case of MAXCUT, the Ring of Disagrees, or the 1D antiferromagnetic ring, we provide an analysis for arbitrarily high level. Using a Fermionic representation, the evolution of the system under QAOA translates into quantum optimal control of an ensemble of independent spins. This treatment enables us to obtain analytical expressions for the performance of QAOA for any p. It also greatly simplifies numerical search for the optimal values of the parameters. By exploring symmetries, we identify a lower-dimensional sub-manifold of interest; the search effort can be accordingly reduced. This analysis also explains an observed symmetry in the optimal parameter values. Further, we numerically investigate the parameter landscape and show that it is a simple one in the sense of having no local optima.

quantum algorithm↗

Ab initio ground states of strongly-correlated materials on quantum computers

The accurate first-principles description of strongly-correlated materials is an important and challenging problem in condensed matter physics. Ab initio downfolding has emerged as a way of deriving accurate many-body Hamiltonians including strong correlations, representing a subspace of interest of a material, using density functional theory calculations as a starting point. However, the solution of these material-specific models can scale exponentially on classical computers, constituting a challenge. Here we propose that utilizing quantum computers for obtaining the properties of downfolded Hamiltonians yields an accurate description of the ground state properties of strongly-correlated systems, while circumventing the exponential scaling problem. We benchmark the solution of Hubbard-like models obtained through downfolding by utilizing a classical tensor network implementation of variational quantum eigensolvers (VQE), and we reveal a strategy for driving the optimization through a hybrid minimization of the energy and maximization of the overlap with an approximate solution obtained through low-cost computational methods. This results in a reduction of the energy error by orders of magnitude compared to conventional VQE approaches, and allows us to reproduce long-range correlations for the first time. We demonstrate our first-principles approach for diverse strongly-correlated materials, correctly predicting the antiferromagnetic state of one-dimensional cuprate Ca 2 CuO 3 , the excitonic ground state of monolayer WTe2, and the charge-ordered state of correlated metal SrVO 3 . Our efficient computational implementation allows us to simulate large systems with up to 54 qubits and encompassing up to four correlated bands, which is indicative of the complexity that our framework can address.

Antonios M Alvertis↗