arXiv subjects

Aitor Bergara

Publications and source records attributed to Aitor Bergara.

24 records · Page 2Linked to original sources

arXiv2013

Relativistic effects and fully spin-polarized Fermi surface at the Tl/Si(111) surface

We present a detailed analysis of the relativistic electronic structure and the momentum dependent spin-polarization of the Tl/Si(111) surface. Our first principle calculations reveal the existence of fully spin-polarized electron pockets associated to the huge spin-splitting of metallic surface bands. The calculated spin-polarization shows a very complex structure in the reciprocal space, strongly departing from simple theoretical model approximations. Interestingly, the electronic spin-state close to the Fermi surface is polarized along the surface perpendicular direction and reverses its orientation between different electron pockets.

cond-mat.mtrl-sci↗

arXiv2013

Self-consistent tight-binding description of Dirac points moving and merging in two dimensional optical lattices

We present an accurate ab initio tight-binding model, capable of describing the dynamics of Dirac points in tunable honeycomb optical lattices following a recent experimental realization [L. Tarruell et al., Nature 483, 302 (2012)]. Our scheme is based on first-principle maximally localized Wannier functions for composite bands. The tunneling coefficients are calculated for different lattice configurations, and the spectrum properties are well reproduced with high accuracy. In particular, we show which tight binding description is needed in order to accurately reproduce the position of Dirac points and the dispersion law close to their merging, for different laser intensities.

cond-mat.quant-gas↗

arXiv2012

Tight binding models for ultracold atoms in honeycomb optical lattices

We discuss how to construct tight-binding models for ultra cold atoms in honeycomb potentials, by means of the maximally localized Wannier functions (MLWFs) for composite bands introduced by Marzari and Vanderbilt [1]. In particular, we work out the model with up to third-nearest neighbors, and provide explicit calculations of the MLWFs and of the tunneling coefficients for the graphene-lyke potential with two degenerate minima per unit cell. Finally, we discuss the degree of accuracy in reproducing the exact Bloch spectrum of different tight-binding approximations, in a range of typical experimental parameters.

cond-mat.quant-gas↗

arXiv2012

Spin-flip transitions induced by time-dependent electric fields in surfaces with strong spin-orbit interaction

We present a comprehensive theoretical investigation of the light absorption rate at the Pb/Ge(111) surface with strong spin-orbit coupling. Our calculations show that electron spin-flip transitions cause as much as 6% of the total light absorption, representing one order of magnitude enhancement over Rashba-like systems. Thus, it is demonstrated that a substantial part of the light irradiating this nominally non-magnetic surface is attenuated in spin flip processes. Remarkably, the spin-flip transition probability is structured in well defined hot spots within the Brillouin zone where the electron spin experiences a sudden 90 degree rotation. This mechanism offers the possibility of an experimental approach to the spin-orbit phenomena by optical means.

cond-mat.mes-hall↗

arXiv2011

Anharmonic stabilization of the high-pressure simple cubic phase of calcium

The phonon spectrum of the high-pressure simple cubic phase of calcium, in the harmonic approx- imation, shows imaginary branches that make it mechanically unstable. In this letter, the phonon spectrum is recalculated using density-functional theory (DFT) ab initio methods fully including anharmonic effects up to fourth order at 50 GPa. Considering that perturbation theory cannot be employed with imaginary harmonic frequencies, a variational procedure based on the Gibbs- Bogoliubov inequality is used to estimate the renormalized phonon frequencies. The results show that strong quantum anharmonic effects make the imaginary phonons become positive even at zero temperature so that the simple cubic phase becomes mechanically stable, as experiments suggest. Moreover, our calculations find a superconducting Tc in agreement with experiments and predict an anomalous behavior of the specific heat.

cond-mat.supr-con↗

arXiv2010

Giant anharmonicity suppresses superconductivity in AlH$_3$ under pressure

The anharmonic self energy of two zone boundary phonons were computed to lowest order for AlH$_3$ in the $Pm\bar 3n$ structure at 110 GPa. The wavevector and branch index corresponding to these modes are situated in a region of phase space providing most of the electron-phonon coupling. The self energies are found to be very large and the anharmonic contribution to the linewidth of one of the modes studied could be distinguished from the electron-phonon linewidth. It is found that anharmonicity suppresses the electron-phonon coupling parameter $λ$, providing a possible explanation for the disagreement between experiment and previous theoretical studies of superconductivity in this system.

cond-mat.supr-con↗