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Ivan Rungger

Ivan Rungger appears in the imported research catalog. Authorship, coauthor and topic links are available while profile ownership is still unclaimed.

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cond-mat.mes-hallcond-mat.mtrl-sciquant-phcond-mat.str-elphysics.comp-phcond-mat.supr-conApplicationsComputer Visioncond-mat.otherMachine Learningmath.STphysics.atom-phphysics.chem-phStatistics Theory

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Published work

28 published item(s)

preprint2026arXiv

A Langevin sampler for quantum tomography

Quantum tomography involves obtaining a full classical description of a prepared quantum state from experimental results. We propose a Langevin sampler for quantum tomography, that relies on a new formulation of Bayesian quantum tomography exploiting the Burer-Monteiro factorization of Hermitian positive-semidefinite matrices. If the rank of the target density matrix is known, this formulation allows us to define a posterior distribution that is only supported on matrices whose rank is upper-bounded by the rank of the target density matrix. Conversely, if the target rank is unknown, any upper bound on the rank can be used by our algorithm, and the rank of the resulting posterior mean estimator is further reduced by the use of a low-rank promoting prior density. This prior density is a complex extension of the one proposed in (Annales de l'Institut Henri Poincare Probability and Statistics, 56(2):1465-1483, 2020). We derive a PAC-Bayesian bound on our proposed estimator that matches the best bounds available in the literature, and we show numerically that it leads to strong scalability improvements compared to existing techniques when the rank of the density matrix is known to be small.

0 citations0 reviewsNo code linkedOpen access
preprint2026arXiv

QCalEval: Benchmarking Vision-Language Models for Quantum Calibration Plot Understanding

Quantum computing calibration depends on interpreting experimental data, and calibration plots provide the most universal human-readable representation for this task, yet no systematic evaluation exists of how well vision-language models (VLMs) interpret them. We introduce QCalEval, the first VLM benchmark for quantum calibration plots: 243 samples across 87 scenario types from 22 experiment families, spanning superconducting qubits and neutral atoms, evaluated on six question types in both zero-shot and in-context learning settings. The best general-purpose zero-shot model reaches a mean score of 72.3, and many open-weight models degrade under multi-image in-context learning, whereas frontier closed models improve substantially. A supervised fine-tuning ablation at the 9-billion-parameter scale shows that SFT improves zero-shot performance but cannot close the multimodal in-context learning gap. As a reference case study, we release NVIDIA Ising Calibration 1, an open-weight model based on Qwen3.5-35B-A3B that reaches 74.7 zero-shot average score.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Dynamical Mean-Field Theory for spin-dependent electron transport in spin-valve devices

We present the combination of Density Functional Theory (DFT) and Dynamical Mean Field Theory (DMFT) for computing the electron transmission through two-terminals nanoscale devices. The method is then applied to metallic junctions presenting alternating Cu and Co layers, which exhibit spin-dependent charge transport and giant magnetoresistance (GMR) effect. The calculations show that the coherent transmission through the $3d$ states is greatly suppressed by electron correlations. This is mainly due to the finite lifetime induced by the electron-electron interaction and is directly related to the imaginary part of the computed many-body DMFT self-energy. At the Fermi energy, where in accordance with the Fermi-liquid behavior the imaginary part of the self-energy vanishes, the suppression of the transmission is entirely due to the shifts of the energy spectrum induced by electron correlations. Based our results, we finally suggest that the GMR measured in Cu/Co heterostructures for electrons with energies about 1 eV above the Fermi energy is a clear manifestation of dynamical correlation effects.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Efficient recovery of variational quantum algorithms landscapes using classical signal processing

We employ spectral analysis and compressed sensing to identify settings where a variational algorithm's cost function can be recovered purely classically or with minimal quantum computer access. We present theoretical and numerical evidence supporting the viability of sparse recovery techniques. To demonstrate this approach, we use basis pursuit denoising to efficiently recover simulated Quantum Approximate Optimization Algorithm (QAOA) instances of large system size from very few samples. Our results indicate that sparse recovery can enable a more efficient use and distribution of quantum resources in the optimisation of variational algorithms.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Non-trivial symmetries in quantum landscapes and their resilience to quantum noise

Very little is known about the cost landscape for parametrized Quantum Circuits (PQCs). Nevertheless, PQCs are employed in Quantum Neural Networks and Variational Quantum Algorithms, which may allow for near-term quantum advantage. Such applications require good optimizers to train PQCs. Recent works have focused on quantum-aware optimizers specifically tailored for PQCs. However, ignorance of the cost landscape could hinder progress towards such optimizers. In this work, we analytically prove two results for PQCs: (1) We find an exponentially large symmetry in PQCs, yielding an exponentially large degeneracy of the minima in the cost landscape. Alternatively, this can be cast as an exponential reduction in the volume of relevant hyperparameter space. (2) We study the resilience of the symmetries under noise, and show that while it is conserved under unital noise, non-unital channels can break these symmetries and lift the degeneracy of minima, leading to multiple new local minima. Based on these results, we introduce an optimization method called Symmetry-based Minima Hopping (SYMH), which exploits the underlying symmetries in PQCs. Our numerical simulations show that SYMH improves the overall optimizer performance in the presence of non-unital noise at a level comparable to current hardware. Overall, this work derives large-scale circuit symmetries from local gate transformations, and uses them to construct a noise-aware optimization method.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Spin-orbit induced equilibrium spin currents in materials

The existence of spin-currents in absence of any driving external fields is commonly considered an exotic phenomenon appearing only in quantum materials, such as topological insulators. We demonstrate instead that equilibrium spin currents are a rather general property of materials with non negligible spin-orbit coupling (SOC). Equilibrium spin currents can be present at the surfaces of a slab. Yet, we also propose the existence of global equilibrium spin currents, which are net bulk spin-currents along specific crystallographic directions of materials. Equilibrium spin currents are allowed by symmetry in a very broad class of systems having gyrotropic point groups. The physics behind equilibrium spin currents is uncovered by making an analogy between electronic systems with SOC and non-Abelian gauge theories. The electron spin can be seen as the analogous of the color degree of freedom and equilibrium spin currents can then be identified with diamagnetic color currents appearing as the response to an effective non-Abelian magnetic field generated by SOC. Equilibrium spin currents are not associated with spin transport and accumulation, but they should nonetheless be carefully taken into account when computing transport spin currents. We provide quantitative estimates of equilibrium spin currents for several systems, specifically metallic surfaces presenting Rashba-like surface states, nitride semiconducting nanostructures and bulk materials, such as the prototypical gyrotropic medium tellurium. In doing so, we also point out the limitations of model approaches showing that first-principles calculations are needed to obtain reliable predictions. We therefore use Density Functional Theory computing the so-called bond currents, which represent a powerful tool to understand the relation between equilibrium currents, electronic structure and crystal point group.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

The DFT+$Σ_2$ method for electron correlation effects at transition metal surfaces

We present a computational approach for electronically correlated metallic surfaces and interfaces, which combines Density Functional and Dynamical Mean Field Theory using a multi-orbital perturbative solver for the many-body problem. Our implementation is designed to describe ferromagnetic metallic thin films on a substrate. The performances are assessed in detail for a Fe monolayer on a W(110) substrate, a prototypical nanoscale magnetic system. Comparing our results to photoemission data, we find qualitative and quantitative improvements in the calculated spectral function with respect to the results of Density Functional Theory within the local spin density approximation. In particular, the spin-splitting of the $d$ states is drastically reduced and, at the same time, their spectral width becomes narrower. The method is therefore able to account for the main correlation effects in the system.

0 citations0 reviewsNo code linkedOpen access
preprint2021arXiv

Maximally Localized Dynamical Quantum Embedding for Solving Many-Body Correlated Systems

We present a quantum embedding methodology to resolve the Anderson impurity model in the context of dynamical mean-field theory, based on an extended exact diagonalization method. Our method provides a maximally localized quantum impurity model, where the non-local components of the correlation potential remain minimal. This method comes at a large benefit, as the environment used in the quantum embedding approach is described by propagating correlated electrons and hence offers a polynomial increase $O(N^4)$ of the number of degrees of freedom for the embedding mapping without adding bath sites. We report that quantum impurity models with as few as 3 bath sites can reproduce both the Mott transition and the Kondo physics, thus opening a more accessible route to the description of time-dependent phenomena. Finally, we obtain excellent agreement for dynamical magnetic susceptibilities, poising this approach as a candidate to describe 2-particle excitations such as excitons in correlated systems. We expect that our approach will be highly beneficial for the implementation of embedding algorithms on quantum computers, as it allows for a fine description of the correlation in materials with a reduced number of required qubits.

0 citations0 reviewsNo code linkedOpen access
preprint2021arXiv

Pressure induced electronic transitions in Samarium monochalcogenides

Pressure induced isostructural insulator to metal transition for SmS is characterised by the presence of an intermediate valence state at higher pressure which cannot be captured by the density functional theory. As a direct outcome of including the charge and spin fluctuations incorporated in dynamical mean field theory, we see the emergence of insulating and metallic phases with increasing pressure as a function of changing valence. This is accompanied by significantly improved predictions of the equilibrium lattice constants and bulk moduli for all Sm-monochalcogenides verifying experiments. Nudged Elastic Band analysis reveals the insulating states to have a finite quasiparticle weight, decreasing as the gap closes rendering the transition to be not Mott-like, and classifies these materials as correlated band insulators. The difference between the discontinuous and continuous natures of these transitions can be attributed to the closeness of the sharply resonant Sm-4f peaks to the fermi level in the predicted metallic states in SmS as compared to SmSe and SmTe.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

Quantum State Discrimination Using Noisy Quantum Neural Networks

Near-term quantum computers are noisy, and therefore must run algorithms with a low circuit depth and qubit count. Here we investigate how noise affects a quantum neural network (QNN) for state discrimination, applicable on near-term quantum devices as it fulfils the above criteria. We find that when simulating gradient calculation on a noisy device, a large number of parameters is disadvantageous. By introducing a new smaller circuit ansatz we overcome this limitation, and find that the QNN performs well at noise levels of current quantum hardware. We also show that networks trained at higher noise levels can still converge to useful parameters. Our findings show that noisy quantum computers can be used in applications for state discrimination and for classifiers of the output of quantum generative adversarial networks.

0 citations0 reviewsNo code linkedOpen access
preprint2019arXiv

Existence of Shapiro Steps in the Dissipative Regime in Superconducting Weak Links

We present measurements of microwave-induced Shapiro steps in a superconducting nanobridge weak link in the dissipative branch of a hysteretic current-voltage characteristic. We demonstrate that Shapiro steps can be used to infer a reduced critical current and associated effective local temperature. Our observation of Shapiro steps in the dissipative branch hows that a finite Josephson coupling exists in the dissipative state and thus can be used to put an upper limit on the effective temperature and on the size of the region that can be heated above the critical temperature. This work provides evidence that Josephson behaviour can still exist in thermally-hysteretic weak link devices and will allow extension of the temperature ranges that nanobridge based single flux quantum circuits, nanoSQUIDs and Josephson voltage standards can be used.

0 citations0 reviewsNo code linkedOpen access
preprint2016arXiv

Oxygen modulated quantum conductance for ultra-thin HfO$_2$-based memristive switching devices

Memristive switching devices, candidates for resistive random access memory technology, have been shown to switch off through a progression of states with quantized conductance and subsequent non-integer conductance (in terms of conductance quantum $G_0$). We have performed calculations based on density functional theory to model the switching process for a Pt-HfO$_2$-Pt structure, involving the movement of one or two oxygen atoms. Oxygen atoms moving within a conductive oxygen vacancy filament act as tunneling barriers, and partition the filament into weakly coupled quantum wells. We show that the low-bias conductance decreases exponentially when one oxygen atom moves away from interface. Our results demonstrate the high sensitivity of the device conductance to the position of oxygen atoms.

0 citations0 reviewsNo code linkedOpen access
preprint2015arXiv

Electronic and magnetic properties of Ti4O7 predicted by self-interaction corrected density functional theory

Understanding electronic properties of sub-stoichiometric phases of titanium oxide such as Magnéli phase Ti4O7 is crucial in designing and modeling resistive switching devices. Here we present our study on Magnéli phase Ti4O7 together with rutile TiO2 and Ti2O3 using density functional theory methods with atomic-orbital-based self-interaction correction (ASIC). We predict a new antiferromagnetic ground state in the low temperature phase (or LT phase), and we explain energy difference with a competing antiferromagnetic state using a Heisenberg model. The predicted energy ordering of these states in the LT phase is calculated to be robust in a wide range of modeled isotropic strain. We have also investigated the dependence of the electronic structures of the Ti-O phases on stoichiometry. The splitting of titanium t2g orbitals is enhanced with increasing oxygen deficiency as Ti-O is reduced. The electronic properties of all these phases can be reasonably well described by applying ASIC with a standard value for transition metal oxides of the empirical parameter α of 0.5 representing the magnitude of the applied self-interaction correction.

0 citations0 reviewsNo code linkedOpen access
preprint2015arXiv

Single atom anisotropic magnetoresistance on a topological insulator surface

We demonstrate single atom anisotropic magnetoresistance on the surface of a topological insulator, arising from the interplay between the helical spin-momentum-locked surface electronic structure and the hybridization of the magnetic adatom states. Our first-principles quantum transport calculations based on density functional theory for Mn on Bi$_2$Se$_3$ elucidate the underlying mechanism. We complement our findings with a two dimensional model valid for both single adatoms and magnetic clusters, which leads to a proposed device setup for experimental realization. Our results provide an explanation for the conflicting scattering experiments on magnetic adatoms on topological insulator surfaces, and reveal the real space spin texture around the magnetic impurity.

0 citations0 reviewsNo code linkedOpen access
preprint2015arXiv

Spin-valve Effect in NiFe/MoS2/NiFe Junctions

Two-dimensional (2D) layered transition metal dichalcogenides (TMDs) have been recently proposed as appealing candidate materials for spintronic applications owing to their distinctive atomic crystal structure and exotic physical properties arising from the large bonding anisotropy. Here we introduce the first MoS2-based spin-valves that employ monolayer MoS2 as the nonmagnetic spacer. In contrast with what expected from the semiconducting band-structure of MoS2, the vertically sandwiched-MoS2 layers exhibit metallic behavior. This originates from their strong hybridization with the Ni and Fe atoms of the Permalloy (Py) electrode. The spin-valve effect is observed up to 240 K, with the highest magnetoresistance (MR) up to 0.73% at low temperatures. The experimental work is accompanied by the first principle electron transport calculations, which reveal an MR of ~ 9% for an ideal Py/MoS2/Py junction. Our results clearly identify TMDs as a promising spacer compound in magnetic tunnel junctions and may open a new avenue for the TMDs-based spintronic applications.

0 citations0 reviewsNo code linkedOpen access
preprint2014arXiv

Ab-initio transport across Bismuth Selenide surface barriers

We investigate the effect of potential barriers in the form of step edges on the scattering properties of Bi$_2$Se$_3$(111) topological surface states by means of large-scale ab-initio transport simulations. Our results demonstrate the suppression of perfect backscattering, while all other scattering processes, which do not entail a complete spin and momentum reversal, are allowed. Furthermore, we find that the spin of the surface state develops an out of plane component as it traverses the barrier. Our calculations reveal the existence of quasi-bound states in the vicinity of the surface barriers, which appear in the form of an enhanced density of states in the energy window corresponding to the topological state. For double barriers we demonstrate the formation of quantum well states. To complement our first-principles results we construct a two-dimensional low-energy effective model and show that band bending plays a significant role in the scattering process. Our findings are discussed in the context of a number of recent experimental works.

0 citations0 reviewsNo code linkedOpen access
preprint2014arXiv

Efficient spin injection and giant magnetoresistance in Fe/MoS$_2$/Fe junctions

We demonstrate giant magnetoresistance in Fe/MoS$_2$/Fe junctions by means of \textit{ab-initio} transport calculations. We show that junctions incorporating either a mono- or a bi-layer of MoS$_2$ are metallic and that Fe acts as an efficient spin injector into MoS$_2$ with an efficiency of about 45\%. This is the result of the strong coupling between the Fe and S atoms at the interface. For junctions of greater thickness a maximum magnetoresistance of $\sim$300\% is obtained, which remains robust with the applied bias as long as transport is in the tunneling limit. A general recipe for improving the magnetoresistance in spin valves incorporating layered transition metal dichalcogenides is proposed.

0 citations0 reviewsNo code linkedOpen access
preprint2014arXiv

Phenomenology of Andreev reflection from first-principles transport theory

We study Andreev reflection in normal metal-superconductor junctions by using an extended Blonder-Tinkham-Klapwijk model combined with transport calculations based on density functional theory. Starting from a parameter-free description of the underlying electronic structure, we perform a detailed investigation of normal metal-superconductor junctions, as the separation between the superconductor and the normal metal is varied. The results are interpreted by means of transverse momentum resolved calculations, which allow us to examine the contributions arising from different regions of the Brillouin zone. Furthermore we investigate the effect of a voltage bias on the normal metal-superconductor conductance spectra. Finally, we consider Andreev reflection in carbon nanotubes sandwiched between normal and superconducting electrodes.

0 citations0 reviewsNo code linkedOpen access
preprint2014arXiv

Stretching of BDT-gold molecular junctions: thiol or thiolate termination?

It is often assumed that the hydrogen atoms in the thiol groups of a benzene-1,4-dithiol dissociate when Au-benzene-1,4-dithiol-Au junctions are formed. We demonstrate, by stability and transport properties calculations, that this assumption can not be made. We show that the dissociative adsorption of methanethiol and benzene-1,4-dithiol molecules on a flat Au(111) surface is energetically unfavorable and that the activation barrier for this reaction is as high as 1 eV. For the molecule in the junction, our results show, for all electrode geometries studied, that the thiol junctions are energetically more stable than their thiolate counterparts. Due to the fact that density functional theory (DFT) within the local density approximation (LDA) underestimates the energy difference between the lowest unoccupied molecular orbital and the highest occupied molecular orbital by several electron-volts, and that it does not capture the renormalization of the energy levels due to the image charge effect, the conductance of the Au-benzene-1,4-dithiol-Au junctions is overestimated. After taking into account corrections due to image charge effects by means of constrained-DFT calculations and electrostatic classical models, we apply a scissor operator to correct the DFT energy levels positions, and calculate the transport properties of the thiol and thiolate molecular junctions as a function of the electrodes separation.

0 citations0 reviewsNo code linkedOpen access
preprint2013arXiv

Ab-initio study on the possible doping strategies for MoS$_2$ monolayers

Density functional theory is used to systematically study the electronic and magnetic properties of doped MoS$_2$ monolayers, where the dopants are incorporated both via S/Mo substitution or as adsorbates. Among the possible substitutional dopants at the Mo site, Nb is identified as suitable p-type dopant, while Re is the donor with the lowest activation energy. When dopants are simply adsorbed on a monolayer we find that alkali metals shift the Fermi energy into the MoS$_2$ conduction band, making the system n-type. Finally, the adsorption of charged molecules is considered, mimicking an ionic liquid environment. We find that molecules adsorption can lead to both n- and p-type conductivity, depending on the charge polarity of the adsorbed species.

0 citations0 reviewsNo code linkedOpen access
preprint2013arXiv

Atomistic Simulations of Highly Conductive Molecular Transport Junctions Under Realistic Conditions

We report state-of-the-art atomistic simulations combined with high-fidelity conductance calculations to probe structure-conductance relationships in Au-benzenedithiolate(BDT)-Au junctions under elongation. Our results demonstrate that large increases in conductance are associated with the formation of monatomic chains (MACs) of Au atoms directly connected to BDT. An analysis of the electronic structure of the simulated junctions reveals that enhancement in the s-like states in Au MACs causes the increases in conductance. Other structures also result in increased conductance but are too short-lived to be detected in experiment, while MACs remain stable for long simulation times. Examinations of thermally evolved junctions with and without MACs show negligible overlap between conductance histograms, indicating that the increase in conductance is related to this unique structural change and not thermal fluctuation. These results, which provide an excellent explanation for a recently observed anomalous experimental result [Bruot et al., Nature Nanotech., 2012, 7, 35-40], should aid in the development of mechanically responsive molecular electronic devices.

0 citations0 reviewsNo code linkedOpen access
preprint2013arXiv

Origin of the n-type and p-type conductivity of MoS2 monolayers on a SiO2 substrate

Ab-initio density functional theory calculations are performed to study the electronic properties of a MoS2 monolayer deposited over a SiO2 substrate in the presence of interface impurities and defects. When MoS2 is placed on a defect-free substrate the oxide plays an insignificant role, since the conduction band top and the valence band minimum of MoS2 are located approximately in the middle of the SiO2 band-gap. However, if Na impurities and O dangling bonds are introduced at the SiO2 surface, these lead to localized states, which modulate the conductivity of the MoS2 monolayer from n- to p-type. Our results show that the conductive properties of MoS2 deposited on SiO2 are mainly determined by the detailed structure of the MoS2 /SiO2 interface, and suggest that doping the substrate can represent a viable strategy for engineering MoS2 -based devices.

0 citations0 reviewsNo code linkedOpen access
preprint2013arXiv

Structural Origins of Conductance Fluctuations in Gold-Thiolate Molecular Transport Junctions

We report detailed atomistic simulations combined with high-fidelity conductance calculations to probe the structural origins of conductance fluctuations in thermally evolving Au-benzene-1,4-dithiolate-Au junctions. We compare the behavior of structurally ideal junctions (electrodes with flat surfaces) to structurally realistic, experimentally representative junctions resulting from break junction simulations. The enhanced mobility of metal atoms in structurally realistic junctions results in significant changes to the magnitude and origin of the conductance fluctuations. Fluctuations are larger by a factor of 2-3 in realistic junctions compared to ideal junctions. Moreover, in junctions with highly deformed electrodes, the conductance fluctuations arise primarily from changes in the Au geometry, in contrast to results for junctions with non-deformed electrodes, where the conductance fluctuations are dominated by changes in the molecule geometry. These results provide important guidance to experimentalists developing strategies to control molecular conductance for device applications, and also to theoreticians invoking simplified structural models of junctions to predict their behavior.

0 citations0 reviewsNo code linkedOpen access
preprint2012arXiv

Coexistance of giant tunneling electroresistance and magnetoresistance in an all-oxide magnetic tunnel junction

We demonstrate with first-principles electron transport calculations that large tunneling magnetoresistance (TMR) and tunneling electroresistance (TER) effects can coexist in an all-oxide device. The TMR originates from the symmetry-driven spin filtering provided by the insulating BaTiO3 barrier to the electrons injected from SrRuO3. In contrast the TER is possible only when a thin SrTiO3 layer is intercalated at one of the SrRuO3/BaTiO3 interfaces. As the complex band-structure of SrTiO3 has the same symmetry than that of BaTiO3, the inclusion of such an intercalated layer does not negatively alter the TMR and in fact increases it. Crucially, the magnitude of the TER also scales with the thickness of the SrTiO3 layer. The SrTiO3 thickness becomes then a single control parameter for both the TMR and the TER effect. This protocol offers a practical way to the fabrication of four-state memory cells.

0 citations0 reviewsNo code linkedOpen access
preprint2012arXiv

Electronic Transport Through EuO Spin Filter Tunnel Junctions

Epitaxial spin filter tunnel junctions based on the ferromagnetic semiconductor europium monoxide, EuO, are investigated by means of density functional theory. In particular, we focus on the spin transport properties of Cu(100)/EuO(100)/Cu(100) junctions. The dependence of the transmission coefficient and the current-voltage curves on the interface spacing and on the EuO thickness is explained in terms of the EuO density of states and the complex band structure. Furthermore we also discuss the relation between the spin transport properties and the Cu-EuO interface geometry. The level alignment of the junction is sensitively affected by the interface spacing, since this determines the charge transfer between EuO and the Cu electrodes. Our calculations indicate that EuO epitaxially grown on Cu can act as a perfect spin filter, with a spin polarization of the current close to 100%, and with both the Eu-5d conduction band and the Eu-4f valence band states contributing to the coherent transport. For epitaxial EuO on Cu a symmetry filtering is observed, with the Δ_1 states dominating the transmission. This leads to a transport gap larger than the fundamental EuO band gap. Importantly the high spin polarization of the current is preserved up to large bias voltages.

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preprint2012arXiv

Topological surface states scattering in Antimony

In this work we study the topologically protected states of the Sb(111) surface by using ab-initio transport theory. In the presence of a strong surface perturbation we obtain standing-wave states resulting from the superposition of spin-polarized surface states. By Fourier analysis, we identify the underlying two dimensional scattering processes and the spin texture. We find evidence of resonant transmission across surface barriers at quantum well states energies and evaluate their lifetimes. Our results are in excellent agreement with experimental findings. We also show that despite the presence of a step edge along a different high symmetry direction, not yet probed experimentally, the surface states exhibit unperturbed transmission around the Fermi energy for states with near to normal incidence.

0 citations0 reviewsNo code linkedOpen access
preprint2011arXiv

Current-induced energy barrier suppression for electromigration from first principles

We present an efficient method for evaluating current-induced forces in nanoscale junctions, which naturally integrates into the non-equilibrium Green's function formalism implemented within density functional theory. This allows us to perform dynamical atomic relaxation in the presence of an electric current while also evaluating the current-voltage characteristics. The central idea consists in expressing the system energy density matrix in terms of Green's functions. In order to validate our implementation we perform a series of benchmark calculations, both at zero and finite bias. Firstly we evaluate the current-induced forces acting over an Al nanowire and compare them with previously published results for fixed geometries. Then we perform structural relaxation of the same wires under bias and determine the critical voltage at which they break. We find that, while a perfectly straight wire does not break at any of the voltages considered, a zigzag wire is more fragile and snaps at 1.4 V, with the Al atoms moving against the electron flow. Finally we demonstrate the capability of our scheme to tackle the electromigration problem by studying the current-induced motion of a single Si atom covalently attached to the sidewall of a (4,4) armchair single-walled carbon nanotube. Our calculations indicate that if Si is attached along the current path, then current-induced forces can induce migration. In contrast, if the bonding site is away from the current path, then the adatom will remain stable regardless of the voltage. An analysis based on decomposing the total force into a wind and an electrostatic component, as well as on a detailed evaluation of the bond currents, shows that this remarkable electromigration phenomenon is due solely to the position-dependent wind force.

0 citations0 reviewsNo code linkedOpen access
preprint2010arXiv

Large bias-dependent magnetoresistance in all-oxide magnetic tunnel junctions with a ferroelectric barrier

All-oxide magnetic tunnel junctions (MTJs) incorporating functional materials as insulating barriers have the potential of becoming the founding technology for novel multi-functional devices. We investigate, by first-principles density functional theory, the bias-dependent transport properties of an all-oxide SrRuO3/BaTiO3/SrRuO3 MTJ. This incorporates a BaTiO3 barrier which can be found either in a non-ferroic or in a ferroelectric state. In such an MTJ not only can the tunneling magnetoresistance reach enormous values, but also, for certain voltages, its sign can be changed by altering the barrier electric state. These findings pave the way for a new generation of electrically-controlled magnetic sensors.

0 citations0 reviewsNo code linkedOpen access