No Arabic abstract
Recent studies have dealt with the electronic and magnetic ground state properties of the tetraboride material MnB$_4$. So far, however, the ground state properties could not be established unambiguously. Therefore, here we present an experimental study on single-crystalline MnB$_4$ by means of resistivity and magnetization measurements. For this, we have developed a sample holder that allows four-point ac resistivity measurements on these very small ($sim$,100,$mu$m) samples. With our data we establish that the electronic ground state of MnB$_4$ is intrinsically that of a pseudo-gap system, in agreement with recent band structure calculations. Furthermore, we demonstrate that the material does neither show magnetic order nor a behavior arising from the vicinity to a magnetically ordered state, this way disproving previous claims.
We show how an accurate first-principles treatment of the antiferromagnetic (AFM) ground state of La$_2$CuO$_4$ can be obtained without invoking any free parameters such as the Hubbard $U$. The magnitude and orientation of our theoretically predicted magnetic moment of $0.495 mu_{B}$ on Cu-sites along the (100) direction are in excellent accord with experimental results. The computed values of the band gap (1.00 eV) and the exchange-coupling (-138 meV) match the corresponding experimental values. We identify interesting band splittings below the Fermi energy, including an appreciable Hunds splitting of 1.25 eV. The magnetic form factor obtained from neutron scattering experiments is also well described by our calculations. Our study opens up a new pathway for first-principles investigations of electronic and atomic structures and phase diagrams of cuprates and other complex materials.
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 5f5 atomic-like configuration with L=5, S=5/2, and J=5/2 and shows a nearly complete compensation between spin and orbital magnetic moments.
Y{0.5}$Ca{0.5}BaCo4O7 contains kagome layers of Co ions, whose spins are strongly coupled according to a Curie-Weiss temperature of -2200 K. At low temperatures, T = 1.2 K, our diffuse neutron scattering study with polarization analysis reveals characteristic spin correlations close to a predicted two-dimensional coplanar ground state with staggered chirality. The absence of three dimensional long-range AF order proves negligible coupling between the kagome layers. The scattering intensities are consistent with high spin S=3/2 states of Co2+ in the kagome layers and low spin S=0 states for Co3+ ions at interlayer sites. Our observations agree with previous Monte Carlo simulations indicating a ground state of only short range chiral order.
I review the microscopic spin-orbital Hamiltonian and ground state properties of spin one-half spinel oxides with threefold $t_{2g}$ orbital degeneracy. It is shown that for any orbital configuration a ground state of corresponding spin only Hamiltonian is infinitely degenerate in the classical limit. The extensive classical degeneracy is lifted by the quantum nature of the spins, an effect similar to order-out-of-disorder phenomenon by quantum fluctuations. This drives the system to a non-magnetic spin-singlet dimer manifold with a residual degeneracy due to relative orientation of dimers. The magneto-elastic mechanism of lifting the ``orientational degeneracy is also briefly reviewed.
We have performed Diffusion Quantum Monte Carlo simulations of Li clusters showing that Resonating-Valence-Bond (RVB) pairing correlations between electrons provide a substantial contribution to the cohesive energy. The RVB effects are identified in terms of electron transfers from s- to p-like character, constituting a possible explanation for the breakdown of the Fermi liquid picture observed in recent high resolution Compton scattering experiments for bulk Li.