arXiv subjects

Ana María Llois

Publications and source records attributed to Ana María Llois.

4 recordsLinked to original sources

arXiv2026

Open-Shell Molecules as Sensitive Probes of Spin-Orbit-Controlled Surface Electronic Structure

Open-shell molecules are highly sensitive probes of correlated oxide surfaces because their partially occupied frontier orbitals strongly amplify subtle changes in adsorbate-substrate hybridization. Combining infrared reflection-absorption spectroscopy with hybrid density functional theory including non-collinear magnetism and spin-orbit coupling, we show that inclusion of spin-orbit coupling is essential to reproduce the vibrational spectrum of NO adsorbed on UO$_2$(111) by suppressing an otherwise artificial overhybridization between the NO frontier orbitals and uranium 5f states. While spin-orbit coupling determines the position of the N-O stretching and, dispersion-driven intermolecular interactions account for its asymmetric broadening at monolayer coverage. These results establish open-shell molecules as sensitive probes of spin-orbit-controlled surface electronic structure and identify NO/UO$_2$(111) as a stringent benchmark for electronic-structure methods describing open-shell molecule-surface interactions.

cond-mat.mtrl-sci↗

arXiv2018

Comment on "Evidence for absence of metallic surface states in BiO2-terminated BaBiO3 thin films"

In a recent work by Ji Seop Oh et al., BaBiO3(001) thin films were grown on SrTiO3 by Pulsed Laser Deposition. It was argued that the films are BiO2-terminated from the modelling of angle-resolved photoemission spectroscopy experiments. The authors claim, in opposition to previous theoretical predictions, that there are no metallic surface states on their films. In this short comment we question that the authors have enough evidence to make such a claim, as we consider that the large mismatch between SrTiO3 and BaBiO3 and the lack of control of their fabrication process with reflection high energy electron difraction could unlikely give high quality films with a single BiO2- termination, which is one of the requisites for the stabilization of these surface metallic states.

cond-mat.mtrl-sci↗

arXiv2016

Tuning the electronic properties at the surface of BaBiO3 thin films

The presence of 2D electron gases at surfaces or interfaces in oxide thin films remains a hot topic in condensed matter physics. In particular, BaBiO3 appears as a very interesting system as it was theoretically proposed that its (001) surface should become metallic if a Bi-termination is achieved (Vildosola et al., PRL 110, 206805 (2013)). Here we report on the preparation by pulsed laser deposition and characterization of BaBiO3 thin films on silicon. We show that the texture of the films can be tuned by controlling the growth conditions, being possible to stabilize strongly (100)-textured films. We find significant differences on the spectroscopic and transport properties between (100)-textured and non-textured films. We rationalize these experimental results by performing first principles calculations, which indicate the existence of electron doping at the (100) surface. This stabilizes Bi ions in a 3+ state, shortens Bi-O bonds and reduces the electronic band gap, increasing the surface conductivity. Our results emphasize the importance of surface effects on the electronic properties of perovskites, and provide strategies to design novel oxide heterostructures with potential interface-related 2D electron gases.

cond-mat.mtrl-sci↗

arXiv2011

Anderson model out of equilibrium: conductance and Kondo temperature

We calculate conductance through a quantum dot weakly coupled to metallic contacts by means of Keldysh out of equilibrium formalism. We model the quantum dot with the SU(2) Anderson model and consider the limit of infinite Coulomb repulsion. We solve the interacting system with the numerical diagrammatic Non-Crossing Approximation (NCA). We calculate the conductance as a function of temperature and gate voltage, from differential conductance (dI/dV) curves. We discuss these results in comparison with those from the linear response approach which can be performed directly in equilibrium conditions. Comparison shows that out of equilibrium results are in good agreement with the ones from linear response supporting reliability to the method employed. The discussion becomes relevant when dealing with general transport models through interacting regions. We also analyze the evolution of the curve of conductance vs gate voltage with temperature. While at high temperatures the conductance is peaked when the Fermi energy coincides with the energy of the localized level, it presents a plateau for low temperatures as a consequence of Kondo effect. We discuss different ways to determine Kondo's temperature and compare the values obtained in and out of equilibrium.

cond-mat.str-el↗