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Register a new userElectronic structure and magnetic properties of correlated metals: A local self-consistent perturbation scheme
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In the framework of ab initio dynamical mean field theory for realistic electronic structure calculations a new perturbation scheme which combine the T-matrix and fluctuating exchange approximations has been proposed. This method is less computationally expensive than numerically exact quantum Monte Carlo technics and give an adequate description of the electronic structure and exchange interactions for magnetic metals. We discuss a simple expression for the exchange interactions corresponding to the neglecting of the vertex corrections which becomes exact for the spin-wave stiffness in the local approximation. Electronic structure, correlation effects and exchange interactions for ferromagnetic nickel have been discussed.
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We present the results of calculations for Pu and Am performed using an implementation of self-consistent relativistic GW method. The key feature of our scheme is to evaluate polarizability and self-energy in real space and Matsubaras time. We compare our GW results with the calculations using local density (LDA) and quasiparticle (QP) approximations and also with scalar-relativistic calculations. By comparing our calculated electronic structures with experimental data, we highlight the importance of both relativistic effects and effects of self-consistency in this GW calculation.
We discuss the recently proposed LDA+DMFT approach providing consistent parameter free treatment of the so called double counting problem arising within the LDA+DMFT hybrid computational method for realistic strongly correlated materials. In this approach the local exchange-correlation portion of electron-electron interaction is excluded from self consistent LDA calculations for strongly correlated electronic shells, e.g. d-states of transition metal compounds. Then the corresponding double counting term in LDA+DMFT Hamiltonian is consistently set in the local Hartree (fully localized limit - FLL) form of the Hubbard model interaction term. We present the results of extensive LDA+DMFT calculations of densities of states, spectral densities and optical conductivity for most typical representatives of two wide classes of strongly correlated systems in paramagnetic phase: charge transfer insulators (MnO, CoO and NiO) and strongly correlated metals (SrVO3 and Sr2RuO4). It is shown that for NiO and CoO systems LDA+DMFT qualitatively improves the conventional LDA+DMFT results with FLL type of double counting, where CoO and NiO were obtained to be metals. We also include in our calculations transition metal 4s-states located near the Fermi level missed in previous LDA+DMFT studies of these monooxides. General agreement with optical and X-ray experiments is obtained. For strongly correlated metals LDA$^prime$+DMFT results agree well with earlier LDA+DMFT calculations and existing experiments. However, in general LDA+DMFT results give better quantitative agreement with experimental data for band gap sizes and oxygen states positions, as compared to the conventional LDA+DMFT.
Atomic structures of quasi-one-dimensional (1D) character can be grown on semiconductor substrates by metal adsorption. Significant progress concerning study of their 1D character has been achieved recently by condensing noble metal atoms on the Ge(001) surface. In particular, Pt and Au yield high quality reconstructions with low defect densities. We reported on the self-organized growth and the long-range order achieved, and present data from scanning tunneling microscopy (STM) on the structural components. For Pt/Ge(001), we find hot substrate growth is the preferred method for self-organization. Despite various dimerized bonds, these atomic wires exhibit metallic conduction at room temperature, as documented by low-bias STM. For the recently discovered Au/Ge(001) nanowires, we have developed a deposition technique that allows complete substrate coverage. The Au nanowires are extremely well separated spatially, exhibit a continuous 1D charge density, and are of solid metallic conductance. In this review we present structural details for both types of nanowires, and discuss similarities and differences. A perspective is given for their potential to host a one-dimensional electron system. The ability to condense different noble metal nanowires demonstrates how atomic control of the structure affects the electronic properties.
The method of electronic structure calculations for strongly correlated disordered materials is developed employing the basic idea of coherent potential approximation (CPA). Evolution of electronic structure and spin magnetic moment value with concentration $x$ in strongly correlated Ni$_{1-x}$Zn$_x$O solid solutions is investigated in the frame of this method. The obtained values of energy gap and magnetic moment are in agreement with the available experimental data.
Following the discovery of a new family of kagome prototypical materials with structure AV$_3$Sb$_5$ (A = K, Rb, Cs), there has been heightened interest in studying correlation-driven electronic phenomena in these kagome lattice systems. The study of these materials has gone beyond magneto-transport measurements to reveal exciting features such as Dirac bands, anomalous Hall effect, bulk superconductivity with $T_c$ $sim$ 0.9 K-2.5 K, and the observation of charge density wave instabilities which suggests an intertwining of topological physics and new quantum orders. Moreover, very recent works on numerous types of experiments have appeared further examining the unconventional superconductivity and the exotic electronic states found within these kagome materials. Theories on the strong interactions that play a role in these systems have been proposed to shed light on the nature of these topological charge density waves. In this brief review, we summarize these recent experimental findings and theoretical proposals to connect them with the concepts of topological physics and strongly-correlated electron systems.
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