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Register a new userKondo--lattice-like effects of hydrogen in transition metals
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We discuss the possibility of a Kondo like effect associated with H in metals resulting from the strong dependence of the H1s orbital radius on the occupation number. We demonstrate that such a strong breathing property of the orbital radius, which translates directly into a strong occupation dependent hopping, results in the formation of local singlet-like bound states involving one electron on H and one on the surrounding metal orbitals. We also show that already at a mean field level an occupation dependent hopping integral leads to a substantial potential energy correction on hydrogen, and that the failure of LDA to incorporate this correction is probably responsible for the incorrect prediction of a metallic ground state for the YH3 switchable mirror compounds.
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Theoretically, it is commonly held that in metals near a nematic quantum critical point the electronic excitations become incoherent on the entire `hot Fermi surface, triggering non Fermi liquid behavior. However, such conclusions are based on electron-only theories, ignoring a symmetry-allowed coupling between the electronic nematic variable and a suitable crystalline lattice strain. Here we show that including this coupling leads to entirely different conclusions because the critical fluctuations are mostly cutoff by the non-critical lattice shear modes. At sufficiently low temperatures the thermodynamics remain Fermi liquid type, while, depending on the Fermi surface geometry, either the entire Fermi surface stays cold, or at most there are hot spots. In particular, our predictions are relevant for the iron-based superconductors.
The quantum phase transition between paramagnetic and antiferromagnetic phases of the Kondo lattice model with Ising anisotropy in the intersite exchange is studied within the framework of extended dynamical mean-field theory. Nonperturbative numerical solutions at zero temperature point to a continuous transition for both two- and three-dimensional magnetism. In the former case, the transition is associated with critical local physics, characterized by a vanishing Kondo scale and by an anomalous exponent in the dynamics close in value to that measured in heavy-fermion CeCu_{5.9}Au_{0.1}.
We present an accurate implementation of total energy calculations into the local density approximation plus dynamical mean-field theory (LDA+DMFT) method. The electronic structure problem is solved through the full potential linear Muffin-Tin Orbital (FP-LMTO) and Korringa-Kohn-Rostoker (FP-KKR) methods with a perturbative solver for the effective impurity suitable for moderately correlated systems. We have tested the method in detail for the case of Ni and investigated the sensitivity of the results to the computational scheme and to the complete self-consistency. It is demonstrated that the LDA+DMFT method can resolve a long-standing controversy between the LDA/GGA density functional approach and experiment for equilibrium lattice constant and bulk modulus of Mn.
We have studied the antiferromagnetic quantum phase transition of a 2D Kondo-Heisenberg square lattice using the non-linear sigma model. A renormalization group analysis of the competing Kondo -- RKKY interaction was carried out to 1-loop order in the $epsilon$ expansion, and a new quantum critical point is found, dominated by Kondo fluctuations. In addition, the spin-wave velocity scales logarithmically near the new QCP, i.e breakdown of hydrodynamic behavior. The results allow us to propose a new phase diagram near the AFM fixed point of this 2D Kondo lattice model.
We derive, by means of an extended Gutzwiller wavefunction and within the Gutzwiller approximation, the phase diagram of the Kondo lattice model. We find that generically, namely in the absence of nesting, the model displays an $f$-electron Mott localization accompanied by a discontinuous change of the conduction electron Fermi surface as well as by magnetism. When the non interacting Fermi surface is close to nesting, the Mott localization disentangles from the onset of magnetism. First the paramagnetic heavy fermion metal turns continuously into an itinerant magnet - the Fermi surface evolves smoothly across the transition - and afterwards Mott localization intervenes with a discontinuous rearrangement of the Fermi surface. We find that the $f$-electron localization remains even if magnetism is prevented, and is still accompanied by a sharp transfer of spectral weigth at the Fermi energy within the Brillouin zone. We further show that the Mott localization can be also induced by an external magnetic field, in which case it occurs concomitantly with a metamagnetic transition.
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