arXiv subjects

A. M. Llois

Publications and source records attributed to A. M. Llois.

At least 19 recordsLinked to original sources

arXiv2024

Magnetic transition and spin-polarized two-dimensional electron gas controlled by polarization switching in strained CaMnO$_3$/BaTiO$_3$ slabs

$Ab$ $initio$ calculations show the presence of a strong magnetoelectric interfacial coupling in CaMnO$_3$ ultra-thin film grown on a strained BaTiO$_3$ ferroelectric film. This heterostructure presents a polarization driven magnetic transition from a G-type to an A-type antiferromagnetic structure. Together with this magnetic transition we find a metallic behaviour at the interface between these two insulators, where the charge character of the carriers can be tuned from electrons to holes by switching the electric polarization direction of the FE film. Besides, the electron gas is spin-polarized while the hole-gas is not.

cond-mat.mtrl-sci↗

arXiv2021

Role of symmetry mismatch, charge transfer and low dimensionality in the magnetic order of CaMnO$_3$/SrTiO$_3$ ultrathin heterostructures

By means of ab initio calculations, we study the effect of charge transfer and symmetry mismatch on the magnetic and electronic properties of CaMnO$_3$ ultrathin films, epitaxially grown on SrTiO$_3$ (001). We find that the interplay of these degrees of freedom, together with the low dimensionality and the strain imposed by the substrate, changes the bulk occupancy of the Mn e_$g$ orbitals, which determines the magnetic configuration of the ultrathin CMO films. A transition from an insulating G-type to a metallic A-type antiferromagnetic configuration is stabilized.

cond-mat.mtrl-sci↗

arXiv2021

2D superconductidy driven by interfacial electron-phonon coupling at the BaPbO$_3$/BaBiO$_3$ bilayer

The recent discovery of 2D superconductivity at the interface of BaPbO$_3$ (BPO) and BaBiO$_3$ (BBO) has motivated us to study in depth the electronic and structural properties and the relation between them in this particular heterostructure, by means of first-principles calculations. Our results indicate that the breathing distortions, the charge ordering and the semiconducting behaviour that characterize the parent compound BBO in its bulk form, are preserved at the innermost layers of the BBO side of the BPO/BBO bilayer. On the other hand, at the interface, there is a partial breaking of the breathing distortions with a concomitant charge transfer between the interfacial Bi ions and the on top BPO layer. We show that two types of carriers coexist at the interface, the delocalized 3D like sp states coming from Pb ions and the quasi 2D s states from the Bi ones. We obtain a substantial electron-phonon coupling between the 2D Bi states with the interfacial stretching phonon mode and a large density of states that can explain the critical temperature experimentally observed bellow 3.5 K. We hope these findings will motivate future research to explore different interfaces with charge ordered semiconductors as BBO in order to trigger this fascinating 2D behavior.

cond-mat.supr-con↗

arXiv2021

Influence of the Fermi surface shape on magnetotransport: the MnAs case

We analyze the influence of the Fermi surface (FS) shape on magnetotransport properties, particularly on the Hall effect in the MnAs compound. It has been observed in MnAs films evidence of opposite conduction polarities for different crystal direction (goniopolarity) and a strong dependence of the carrier type with applied magnetic field. In order to understand this behaviour, we developed a model based on the semiclassical equations along with Boltzmann transport theory that takes into account both, the applied magnetic field and the FS shape. The FS of the MnAs compound is obtained by means of density functional theory (DFT), showing a clear dominance of the hyperboloid shape. Our study, corroborate that this specific topology of the FS gives rise to a goniopolar behaviour in the Hall transport. This theoretical results are supported by magnetotransport measurements on MnAs thin layers epitaxially grown on GaAs(001) and GaAs(111), where both configurations allow us to explore the transport characteristics for two different crystal directions of the MnAs.

cond-mat.mtrl-sci↗

arXiv2020

Strain induced magnetic transition in CaMnO$_3$ ultra thin films

The effect of high tensile strain and low dimensionality on the magnetic and electronic properties of CaMnO$_3$ ultrathin films, epitaxially grown on SrTiO$_3$ substrates, are experimentally studied and theoretically analyzed. By means of ab initio calculations, we find that, both, the high strain produced by the substrate and the presence of the free surface contribute to the stabilization of an in-plane ferromagnetic coupling, giving rise to a non-zero net magnetic moment in the ultrathin films. Coupled with this change in the magnetic order we find an insulator-metal transition triggered by the quantum confinement and the tensile epitaxial strain. Accordingly, our magnetic measurements in 3nm ultrathin films show a ferromagnetic hysteresis loop, absent in the bulk compound due to its G-type antiferromagnetic structure.

cond-mat.mtrl-sci↗

arXiv2016

Spin density wave instabilities in the NbS2 monolayer

In the present work, we study the magnetic properties of the NbS2 monolayer by first-principles calculations. The transition metal dichalcogenides (TMDC) are a family of laminar materials presenting exciting properties such as charge density waves (CDW), superconductivity and metal-insulating transitions among others. 2H-NbS2 is a particular case within the family, because it is the only one that is superconductor without exhibiting a CDW order. Although no long range magnetic order was experimentally observed in the TMDC, we show here that the single monolayer of NbS2 is on the verge of a spin density wave (SDW) phase. Our calculations indicate that a wave-like magnetic order is stabilized in the NbS2 monolayer in the presence of magnetic defects or within zig-zag nanoribbons, due to the presence of unpaired electrons. We calculate the real part of the bare electronic susceptibilty and the corresponding nesting function of the clean NbS2 monolayer, showing that there are strong electronic instabilities at the same wavevector asociated with the calculated SDWs, also corresponding with one of the main nesting vectors of the Fermi surface. We conclude that the physical mechanism behind the spin-wave instabilities are the nesting properties, accentuated by the quasi 2D character of this system, and the rather strong Coulomb interactions of the 4d band of the Nb atom. We also estimate the amplitude of the spin-fluctuations and find that they are rather large, as expected for a system on the verge of a quantum critical transition.

cond-mat.mes-hall↗

arXiv2015

Large perpendicular magnetic anisotropy in magnetostrictive Fe$_{1-x}$Ga$_x$ thin films

In this work we report the appearence of a large perpendicular magnetic anisotropy (PMA) in Fe$_{1-x}$Ga$_x$ thin films grown onto ZnSe/GaAs(100). This arising anisotropy is related to the tetragonal metastable phase in as-grown samples recently reported [M. Eddrief {\it et al.}, Phys. Rev. B {\bf 84}, 161410 (2011)]. By means of ferromagnetic resonance studies we measured PMA values up to $\sim$ 5$\times$10$^5$ J/m$^3$. PMA vanishes when the cubic structure is recovered upon annealing at 300$^{\circ}$C. Despite the important values of the magnetoelastic constants measured via the cantilever method, the consequent magnetoelastic contribution to PMA is not enough to explain the observed anisotropy values in the distorted state. {\it Ab initio} calculations show that the chemical ordering plays a crucial role in the appearance of PMA. Through a phenomenological model we are able to explain that an excess of next nearest neighbour Ga pairs (B$_2$-like ordering) along the perpendicular direction arises as the source of PMA in Fe$_{1-x}$Ga$_x$ thin films.

cond-mat.mtrl-sci↗

arXiv2015

Kondo physics in a Ni impurity embedded in O-doped Au chains

By means of ab initio calculations we study the effect of O-doping of Au chains containing a nanocontact represented by a Ni atom as a magnetic impurity. In contrast to pure Au chains, we find that with a minimun O-doping the $5d_{xz,yz}$ states of Au are pushed up, crossing the Fermi level. We also find that for certain O configurations, the Ni atom has two holes in the degenerate $3d_{xz,yz}$ orbitals, forming a spin $S=1$ due to a large Hund interaction. The coupling between the $5d_{xz,yz}$ Au bands and the $3d_{xz,yz}$ of Ni states leads to a possible realization of a two-channel $S=1$ Kondo effect. While this kind of Kondo effect is commonly found in bulk systems, it is rarely observed in low dimensions. The estimated Kondo scale of the system lies within the present achievable experimental resolution in transport measurements. Another possible scenario for certain atomic configurations is that one of the holes resides in a $3d_{z^2}$ orbital, leading to a two-stage Kondo effect, the second one with SU(4) symmetry.

cond-mat.str-el↗

arXiv2013

Unusual Kondo physics in a Co impurity atom embedded in noble-metal chains

We analyze the conduction bands of the one dimensional noble-metal chains that contain a Co magnetic impurity by means of ab initio calculations. We compare the results obtained for Cu and Ag pure chains, as well as O doped Cu, Ag and Au chains with those previously found for Au pure chains. We find similar results in the case of Cu and Au hosts, whereas for Ag chains a different behavior is obtained. Differences and similarities among the different systems are analyzed by comparing the electronic structure of the three noble-metal hosts. The d-orbitals of Cu chains at the Fermi level have the same symmetry as in the case of Au chains. These orbitals hybridize with the corresponding ones of the Co impurity, giving rise to the possibility of exhibiting a two-channel Kondo physics.

cond-mat.str-el↗

arXiv2012

Exchange engineering in 3d chains adsorbed on Cu$_2$N/Cu(001)

Covalent substrates can give rise to a variety of magnetic interaction mechanisms among adsorbed transition metal atoms building atomic nanostructures. We show this by calculating the ground state magnetic configuration of monoatomic 3d chains deposited on a monolayer of Cu$_2$N grown on Cu(001) as a function of $d$ filling and of adsorption sites of the one dimensional nanostructures.

cond-mat.mtrl-sci↗

arXiv2009

Co-doped Ceria: Tendency towards ferromagnetism driven by oxygen vacancies

We perform an electronic structure study for cerium oxide homogeneously-doped with cobalt impurities, focusing on the role played by oxygen vacancies and structural relaxation. By means of full-potential ab-initio methods, we explore the possibility of ferromagnetism as observed in recent experiments. Our results indicate that oxygen vacancies seem to be crucial for the appearance of a ferromagnetic alignment among Co impurities, obtaining an increasing tendency towards ferromagnetism with growing vacancy concentration. The estimated couplings cannot explain though, the experimentally observed room-temperature ferromagnetism. In this systematic study, we draw relevant conclusions regarding the location of the oxygen vacancies and the magnetic couplings involved. In particular, we find that oxygen vacancies tend to nucleate in the neighborhood of Co impurities and we get a remarkably strong ferromagnetic coupling between Co atoms and the Ce^{3+} neighboring ions. The calculated magnetic moments per cell depend on the degree of reduction which could explain the wide spread in the magnetization values observed in the experiments.

cond-mat.str-el↗

arXiv2008

Tunnelling through a semiconducting spacer: complex band predictions vs. thin film calculations

Using a simple tight-binding model, we compare the limitations of the tunnelling predictions coming out of the complex band structure of a semiconductor with the output of thin film calculations done for the same semiconducting spacer but considering it to be of finite width, and sandwiched by metallic electrodes. The comparison is made as a function of spacer width and interfacial roughness.

cond-mat.mes-hall↗

arXiv2008

Tunnel transport through multiple junctions

We calculate the conductance through double junctions of the type M(inf.)-Sn-Mm-Sn-M(inf.) and triple junctions of the type M(inf.)-Sn-Mm-Sn-Mm-Sn-M(inf.), where M(inf.) are semi-infinite metallic electrodes, Sn are 'n' layers of semiconductor and Mm are 'm' layers of metal (the same as the electrodes), and compare the results with the conductance through simple junctions of the type M(inf.)-Sn-M(inf.). The junctions are bi-dimensional and their parts (electrodes and 'active region') are periodic in the direction perpendicular to the transport direction. To calculate the conductance we use the Green's Functions Landauer-B$\ddot{u}$ttiker formalism. The electronic structure of the junction is modeled by a tight binding Hamiltonian. For a simple junction we find that the conductance decays exponentially with semiconductor thickness. For double and triple junctions, the conductance oscillates with the metal in-between thickness, and presents peaks for which the conductance is enhanced by 1-4 orders of magnitude. We find that when there is a conductance peak, the conductance is higher to that corresponding to a simple junction. The maximum ratio between the conductance of a double junction and the conductance of a simple junction is 146 %, while for a triple junction it is 323 %. These oscillations in the conductance are explained in terms of the energy spectrum of the junction's active region.

cond-mat.mes-hall↗

arXiv2008

Tunneling magnetoresistance of Fe/ZnSe (001) single- and double-barrier junctions as a function of interface structure

In this contribution, we calculate the spin-dependent ballistic and coherent transport through epitaxial Fe/ZnSe (001) simple and double magnetic tunnel junctions with two different interface terminations: Zn-terminated and Se-terminated. The electronic structure of the junctions is modeled by a second-nearest neighbors {\it spd} tight-binding Hamiltonian parametrized to {\it ab initio} calculated band structures, while the conductances and the tunneling magnetoresistance are calculated within Landauer's formalism. The calculations are done at zero bias voltage and as a function of energy. We show and discuss the influence of the interface structure on the spin-dependent transport through simple and double tunnel junctions.

cond-mat.mes-hall↗

arXiv2008

Gate control of the tunneling magnetoresistance in double-barrier junctions

We calculate the conductances and the tunneling magnetoresistance (TMR) of double magnetic tunnel junctions, taking as a model example junctions composed of Fe/ZnSe/Fe/ZnSe/Fe (001). The calculations are done as a function of the gate voltage applied to the in-between Fe layer slab. We find that the application of a gate voltage to the in-between Fe slab strongly affects the junctions' TMR due to the tuning or untuning of conductance resonances mediated by quantum well states. The gate voltage allows a significant enhancement of the TMR, in a more controllable way than by changing the thickness of the in-between Fe slab. This effect may be useful in the design of future spintronic devices based on the TMR effect, requiring large and controllable TMR values.

cond-mat.mes-hall↗

arXiv2008

Enhanced tunneling magnetoresistance in Fe$\mid$ZnSe double junctions

We calculate the tunneling magnetoresistance (TMR) of Fe$\mid$ZnSe$\mid$Fe$\mid$ZnSe$\mid$Fe (001) double magnetic tunnel junctions as a function of the in-between Fe layer's thickness, and compare these results with those of Fe$\mid$ZnSe$\mid$Fe simple junctions. The electronic band structures are modeled by a parametrized tight-binding Hamiltonian fitted to {\it ab initio} calculations, and the conductance is calculated within the Landauer formalism expressed in terms of Green's functions. We find that the conductances for each spin channel and the TMR strongly depend on the in-between Fe layer's thickness, and that in some cases they are enhanced with respect to simple junctions, in qualitative agreement with recent experimental studies performed on similar systems. By using a 2D double junction as a simplified system, we show that the conductance enhancement can be explained in terms of the junctions energy spectrum. These results are relevant for spintronics because they demonstrate that the TMR in double junctions can be tuned and enhanced by varying the in-between metallic layer's thickness.

cond-mat.mes-hall↗

arXiv2008

Transmission spectra of Fe/MgO (001) double-barrier tunnel junctions at finite bias

In this contribution, we calculate in a self-consistent way the ballistic transmission as a function of energy of one Fe/MgO (001) single-barrier and one double-barrier tunnel junction, relating them to their electronic structure. The transmission spectra of each kind of junction is calculated at different applied bias voltages. We focus on the impact that bias has on the resonant tunneling mediated by surface and quantum well states. The calculations are done in the coherent regime, using a combination of density functional theory and non-equilibrium Green's functions, as implemented in the {\it ab initio} code {\it SMEAGOL}. We conclude that, for both kinds of junction, the transmission functions depend on the applied bias voltage. In the single-barrier junction, transport mediated by resonant Fe minority surface states is rapidly destroyed by bias. In the double-barrier junction, the appearance of resonant tunneling through majority quantum well states is strongly affected by bias.

cond-mat.mes-hall↗

arXiv2008

I-V curves of Fe/MgO (001) single- and double-barrier tunnel junctions

In this work, we calculate with ab initio methods the current-voltage characteristics for ideal single- and double-barrier Fe/MgO (001) magnetic tunnel junctions. The current is calculated in the phase-coherent limit by using the recently developed SMEAGOL code, combining the nonequilibrium Green function formalism with density-functional theory. In general we find that double-barrier junctions display a larger magnetoresistance, which decays with bias at a slower pace than their single-barrier counterparts. This is explained in terms of enhanced spin filtering from the middle Fe layer sandwiched in between the two MgO barriers. In addition, for double-barrier tunnel junctions, we find a well defined peak in the magnetoresistance at a voltage of V=0.1 V. This is the signature of resonant tunneling across a majority quantum well state. Our findings are discussed in relation to recent experiments.

cond-mat.other↗