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Register a new userCorrelated electronic structure with uncorrelated disorder
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We introduce a computational scheme for calculating the electronic structure of random alloys that includes electronic correlations within the framework of the combined density functional and dynamical mean-field theory. By making use of the particularly simple parameterization of the electron Greens function within the linearized muffin-tin orbitals method, we show that it is possible to greatly simplify the embedding of the self-energy. This in turn facilitates the implementation of the coherent potential approximation, which is used to model the substitutional disorder. The computational technique is tested on the Cu-Pd binary alloy system, and for disordered Mn-Ni interchange in the half-metallic NiMnSb.
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The interplay of strong interaction and strong disorder, as contained in the Anderson-Hubbard model, is addressed using two non-perturbative numerical methods: the Lanczos algorithm in the grand canonical ensemble at zero temperature and Quantum Monte Carlo. We find distinctive evidence for a zero-energy anomaly which is robust upon variation of doping, disorder and interaction strength. Its similarities to, and differences from, pseudogap formation in other contexts, including perturbative treatments of interactions and disorder, classical theories of localized charges, and in the clean Hubbard model, are discussed.
We consider the Ising model on the square lattice with biaxially correlated random ferromagnetic couplings, the critical point of which is fixed by self-duality. The disorder represents a relevant perturbation according to the extended Harris criterion. Critical properties of the system are studied by large scale Monte Carlo simulations. The correlation length critical exponent, u=2.005(5), corresponds to that expected in a system with isotropic correlated long-range disorder, whereas the scaling dimension of the magnetization density, x_m=0.1294(7), is somewhat larger than in the pure system. Conformal properties of the magnetization and energy density profiles are also examined numerically.
We discuss the spectral, transport and magnetic properties of quantum nanowires composed of Nleq 13 atoms and containing either even or odd numbers of valence electrons. In our approach we combine Exact Diagonalization and Ab Initio calculations (EDABI method). The analysis is performed as a function of the interatomic distance. The momentum distribution differs drastically for those obtained for even N with those for odd N, whereas the Drude weight evolves smoothly. A role of boundary conditions is stressed.
Simultaneous occurrence of the Mott and band gap in correlated semiconductors results in a complex optical response with the nature of the absorption edge difficult to resolve both experimentally and theoretically. Here, we combine a dynamical mean-field theory approach to localized 4f shells with an improved description of band gaps by a semi-local exchange-correlation potential to calculate the optical properties of the light rare-earth fluorosulfides LnSF (Ln=Pr, Nd, Sm, Gd) from first principles. In agreement with experiment, we find the absorption edge in SmSF to stem from S-3p to Sm-4f transitions, while the Gd compound behaves as an ordinary p-d gap semiconductor. In the unexplored PrSF and NdSF systems we predict a rather unique occurrence of strongly hybridized 4f-5d states at the bottom of the conduction band. The nature of the absorption edge underlies a peculiar anisotropy of the optical conductivity in each system.
We investigate the nonequilibrium phase transition in the disordered contact process in the presence of long-range spatial disorder correlations. These correlations greatly increase the probability for finding rare regions that are locally in the active phase while the bulk system is still in the inactive phase. Specifically, if the correlations decay as a power of the distance, the rare region probability is a stretched exponential of the rare region size rather than a simple exponential as is the case for uncorrelated disorder. As a result, the Griffiths singularities are enhanced and take a non-power-law form. The critical point itself is of infinite-randomness type but with critical exponent values that differ from the uncorrelated case. We report large-scale Monte-Carlo simulations that verify and illustrate our theory. We also discuss generalizations to higher dimensions and applications to other systems such as the random transverse-field Ising model, itinerant magnets and the superconductor-metal transition.
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