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Register a new userCorrelation effects in total energy of transition metals and related properties
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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.
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For more than three decades, nearly free electron elemental metals have been a topic of debate because the computed bandwidths are significantly wider in the local density approximation to density-functional theory (DFT) than indicated by angle-resolved photoemission experiments. Here, we systematically investigate this using first-principles calculations for alkali and alkaline-earth metals using DFT and various beyond-DFT methods such as meta-GGA, G$_0$W$_0$, B3LYP, and DFT+eDMFT. We find that the static non-local exchange and correlation, as partly included in the B3LYP hybrid functional, significantly increase the bandwidths even compared to LDA, while the G$_0$W$_0$ bands are only slightly narrower than in LDA. The agreement with the ARPES is best when the local approximation to the self-energy is used in the DFT+eDMFT method. We infer that even moderately correlated systems with partially occupied s-orbitals, which were assumed to approximate the uniform electron gas, are very well described in terms of short-range dynamical correlations that are only local to an atom.
We investigate the electronic structure of the epitaxial VO$_2$ films in the rutile phase using the density functional theory combined with the slave spin method (DFT+SS). In DFT-SS, the multiorbital Hubbard interactions are added to a DFT-fit tight-binding model, and we employ the slave-spin method to treat the electron correlation. We find that while stretching the system along the rutile $c$-axis results in a band structure favoring an anisotropic orbital fillings, the electron correlation favors an equal electron filling among $t_{2g}$ orbitals. These two distinct effects cooperatively induce interesting orbital-dependent redistributions of the electron occupations and the spectral weights, which pushes the strained VO$_2$ toward an orbital selective Mott transition (OSMT). The simulated single-particle spectral functions are directly compared to V L-edge resonant X-ray photoemission spectroscopy of epitaxial 10 nm VO$_2$/TiO$_2$ (001) and (100) strain orientations. Excellent agreement is observed between the simulations and experimental data regarding the strain-induced evolution of the lower Hubbard band. Simulations of rutile NbO$_2$ under similar strain conditions as VO$_2$ are performed, and we predict that OSMT will not occur in rutile NbO$_2$. Our results indicates that the electron correlation in VO$_2$ is important and can be modulated even in the rutile phase before the Peierls instability sets in.
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.
The plasmonic character of monolayer silicene is investigated by time-dependent density functional theory in the random phase approximation. The energy-loss function of the system is analyzed, with particular reference to its induced charge-density fluctuations, i.e., plasmon resonances and corresponding dispersions, occurring in the investigated energy-momentum region. At energies larger than 1.5eV, two intrinsic interband modes are detected and characterized. The first one is a hybridized pi-like plasmon, which is assisted by competing one-electron processes involving sp2 and sp3 states. The second one is a more conventional pi-sigma plasmon, which is more intense than the pi-like plasmon and more affected by one-electron processes involving the sigma bands, with respect to the analogous collective oscillation in monolayer graphene. At energies below 1eV, two extrinsic intraband modes are predicted to occur, which are generated by distinct types of Dirac electrons (associated with different Fermi velocities at the so-called Dirac points). The most intense of them is a two-dimensional plasmon, having an energy-momentum dispersion that resembles that of a two-dimensional electron gas. The other is an acoustic plasmon that occurs for specific momentum directions and competes with the two-dimensional plasmon at mid infrared energies. The strong anisotropic character of this mode cannot be explained in terms of the widely used Dirac-cone approximation. As in mono-, bi-, and few-layer graphene, the extrinsic oscillations of silicene are highly sensitive to the concentration of injected or ejected charge carriers. More importantly, the two-dimensional and acoustic plasmons appear to be a signature of the honeycomb lattice, independently of the chemistry of the group-IV elements and the details of the unit-cell geometry.
We report a quantum phase transition between orbital-selective Mott states, with different localized orbitals, in a Hunds metals model. Using the density matrix renormalization group, the phase diagram is constructed varying the electronic density and Hubbard $U$, at robust Hunds coupling. We demonstrate that this transition is preempted by charge fluctuations and the emergence of free spinless fermions, as opposed to the magnetically-driven Mott transition. The Luttinger correlation exponent is shown to have a universal value in the strong-coupling phase, whereas it is interaction dependent at intermediate couplings. At weak coupling we find a second transition from a normal metal to the intermediate-coupling phase.
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