Many-polaron states in the Holstein-Hubbard model

A variational approach is proposed to determine some properties of the adiabatic Holstein-Hubbard model which describes the interactions between a static atomic lattice and an assembly of fermionic charge carriers. The sum of the electronic energy and the lattice elastic energy is proved to have minima with a polaron structure in a certain domain of the phase diagram. Our analytical work consists in the expansion of these energy minima from the zero electronic transfer limit which remarkably holds for a finite amplitude of the onsite Hubbard repulsion and for an unbounded lattice size.Comment: submitted to Journal of Statistical Physic

Small Bipolarons in the 2-dimensional Holstein-Hubbard Model. I The Adiabatic Limit

The spatially localized bound states of two electrons in the adiabatic two-dimensional Holstein-Hubbard model on a square lattice are investigated both numerically and analytically. The interplay between the electron-phonon coupling g, which tends to form bipolarons and the repulsive Hubbard interaction $\upsilon \geq 0$, which tends to break them, generates many different ground-states. There are four domains in the $g,\upsilon$ phase diagram delimited by first order transition lines. Except for the domain at weak electron-phonon coupling (small g) where the electrons remain free, the electrons form bipolarons which can 1) be mostly located on a single site (small $\upsilon$, large g); 2) be an anisotropic pair of polarons lying on two neighboring sites in the magnetic singlet state (large $\upsilon$, large g); or 3) be a "quadrisinglet state" which is the superposition of 4 electronic singlets with a common central site. This quadrisinglet bipolaron is the most stable in a small central domain in between the three other phases. The pinning modes and the Peierls-Nabarro barrier of each of these bipolarons are calculated and the barrier is found to be strongly depressed in the region of stability of the quadrisinglet bipolaron

Small Bipolarons in the 2-dimensional Holstein-Hubbard Model. II Quantum Bipolarons

We study the effective mass of the bipolarons and essentially the possibility to get both light and strongly bound bipolarons in the Holstein-Hubbard model and some variations in the vicinity of the adiabatic limit. Several approaches to investigate the quantum mobility of polarons and bipolarons are proposed for this model. It is found that the bipolaron mass generally remains very large except in the vicinity of the triple point of the phase diagram, where the bipolarons have several degenerate configurations at the adiabatic limit (single site (S0), two sites (S1) and quadrisinglet (QS)), while the polarons are much lighter. This degeneracy reduces the bipolaron mass significantly. The triple point of the phase diagram is washed out by the lattice quantum fluctuations which thus suppress the light bipolarons. We show that some model variations, for example a phonon dispersion may increase the stability of the (QS) bipolaron against the quantum lattice fluctuations. The triple point of the phase diagram may be stable to quantum lattice fluctuations and a very sharp mass reduction may occur, leading to bipolaron masses of the order of 100 bare electronic mass for realistic parameters. Thus such very light bipolarons could condense as a superconducting state at relatively high temperature when their interactions are not too large, that is, their density is small enough. This effect might be relevant for understanding the origin of the high Tc superconductivity of doped cuprates far enough from half filling.Comment: accepted Eur. Phys. J. B (january 2000) Ref. B960

Hydrogen and vacancy clustering in zirconium

The effect of solute hydrogen on the stability of vacancy clusters in hexagonal closed packed zirconium is investigated with an ab initio approach, including contributions of H vibrations. Atomistic simulations within the density functional theory evidence a strong binding of H to small vacancy clusters. The hydrogen effect on large vacancy loops is modeled through its interaction with the stacking faults. A thermodynamic modeling of H segregation on the various faults, relying on ab initio binding energies, shows that these faults are enriched in H, leading to a decrease of the stacking fault energies. This is consistent with the trapping of H by vacancy loops observed experimentally. The stronger trapping, and thus the stronger stabilization, is obtained for vacancy loops lying in the basal planes, i.e. the loops responsible for the breakaway growth observed under high irradiation dose.Comment: submitte

Dislocations pinning by substitutional impurities in an atomic-scale model for the Al(Mg) solid solutions

International audienceWe report our atomic-scale computations for the static depinning threshold of dislocations in the Al(Mg) solid solutions. The interaction between the dislocations and the isolated obstacles is studied for different types of obstacle, i.e., the single solute atoms situated at different positions and the solute dimers with different bond directions. A part of this work is used to apply different standard analytical theories for solid solution hardening, the predictions of which are finally compared with our direct atomic-scale simulations (AS) for the dislocation depinning in the random Al(Mg) solid solutions. According to our comparisons, the dislocation statistics in our AS is qualitatively well described by the Mott-Nabarro-Labusch theory. In agreement with earlier results about a different system, namely Ni(Al), the depinning thresholds are similar for the edge and for the screw dislocations

Atomic-scale avalanche along a dislocation in a random alloy

International audienceThe propagation of dislocations in random crystals is evidenced to be governed by atomic-scale avalanches whose the extension in space and the time intermittency characterizingly diverge at the critical threshold. Our work is the very first atomic-scale evidence that the paradigm of second order phase transitions applies to the depinning of elastic interfaces in random media

Bipolarons in the Extended Holstein Hubbard Model

We numerically and analytically calculate the properties of the bipolaron in an extended Hubbard Holstein model, which has a longer range electron-phonon coupling like the Fr\" ohlich model. In the strong coupling regime, the effective mass of the bipolaron in the extended model is much smaller than the Holstein bipolaron mass. In contrast to the Holstein bipolaron, the bipolaron in the extended model has a lower binding energy and remains bound with substantial binding energy even in the large-U limit. In comparison with the Holstein model where only a singlet bipolaron is bound, in the extended Holstein model a triplet bipolaron can also form a bound state. We discuss the possibility of phase separation in the case of finite electron doping.Comment: 5 pages, 3 figure

Mobile Bipolarons in the Adiabatic Holstein-Hubbard Model in 1 and 2 dimensions

The bound states of two electrons in the adiabatic Holstein-Hubbard model are studied numerically in one and two dimensions from the anticontinuous limit. This model involves a competition between a local electron-phonon coupling (with a classical lattice) which tends to form pairs of electrons and the repulsive Hubbard interaction $U \geq 0$ which tends to break them. In 1D, the ground-state always consists in a pair of localized polarons in a singlet state. They are located at the same site for U=0. Increasing U, there is a first order transition at which the bipolaron becomes a spin singlet pair of two polarons bounded by a magnetic interaction. The pinning mode of the bipolaron soften in the vicinity of this transition leading to a higher mobility of the bipolaron which is tested numerically. In 2D, and for any $U$, the electron-phonon coupling needs to be large enough in order to form small polarons or bipolarons instead of extended electrons. We calculate the phase diagram of the bipolaron involving first order transitions lines with a triple point. A pair of polarons can form three types of bipolarons: a) on a single site at small $U$, b) a spin singlet state on two nearest neighbor sites for larger $U$ as in 1D and c) a new intermediate state obtained as the resonant combination of four 2-sites singlet states sharing a central site, called quadrisinglet. The breathing and pinning internal modes of bipolarons in 2D generally only weakly soften and thus, they are practically not mobile. On the opposite, in the vicinity of the triple point involving the quadrisinglet, both modes exhibit a significant softening. However, it was not sufficient for allowing the existence of a classical mobile bipolaron (at least in that model)