arXiv subjects

Samir Lounis

Publications and source records attributed to Samir Lounis.

At least 91 records · Page 5Linked to original sources

arXiv2019

Spontaneous and externally driven quantum spin fluctuations of 3d and 4d single atoms adsorbed on graphene

At the heart of current information nanotechnology lies the search for ideal platforms hosting the smallest possible magnets, i.e. single atoms with magnetic moments pointing out-of-plane, as requested in a binary-type of memory. For this purpose, a 2D material such as graphene would be an ideal substrate thanks to its intrinsic low electron and phonon densities, as well as its 6-fold symmetry. Here we investigate, from first-principles, a fundamental mechanism detrimental for the magnetic stability: the zero-point spin-fluctuations modifying the effective energy landscape perceived by the local spin moments of 3$d$ and 4$d$ transition metal atoms deposited on a free standing graphene. Utilizing time-dependent density functional theory and by virtue of the fluctuation-dissipation theorem, these spontaneous quantum fluctuations are found to be negligible for most of the 3$d$ elements, in strong contrast to the 4$d$ atoms. Surprisingly, we find that such fluctuations can promote the magnetic stability by switching the easy direction of the magnetic moment of Tc from being initially in-plane to out-of-plane. The adatom-graphene complex gives rise to impurity states settling in some cases the magnetocrystalline anisotropy energy --- the quantity that defines the energy barrier protecting the magnetic moments and, consequently, the spin-excitation behavior detectable with inelastic scanning tunneling spectroscopy. A detailed analysis is provided on the impact of electron-hole excitations, damping and lifetime of the spin-excitations on the dynamical behavior of the adsorbed magnetic moments on graphene.

cond-mat.mtrl-sci↗

arXiv2019

Spin, atomic and inter-atomic orbital magnetism induced by 3d nanostructures deposited on transition metal surfaces

We present a first-principles study of the surface magnetism induced by Cr, Mn, Fe and Co adatoms on the (111) surfaces of Rh, Pd, Ag, Ir, Pt and Au. We first describe how the different contributions to the surface magnetism enter the magnetic stray field, with special attention paid to the induced orbital moments. Then we present results for the spin and orbital magnetic moments of the adatoms, and for the induced surface spin and orbital magnetic moments, the latter being further divided into atomic and inter-atomic contributions. We investigate how the surface magnetism is determined by the chemical nature of the elements involved, such as the filling of the magnetic d-orbitals of the adatoms and the properties of the itinerant electrons at the surface (whether they are sp- or d-like, and whether the spin-orbit interaction is relevant), and how it is modified if the magnetic adatoms are brought together to form a cluster, with Cr, Mn, Fe, and Co trimers on Pt(111) as an example. We also explore the impact of computational approximations, such as the distance between the adatom and the Pt(111) surface, or confinement effects due to the finite thickness of the slab used to model it. Our discussion of the magnetic stray field generated by a single adatom and its environment suggests a possible way of disentangling the induced surface magnetism from the adatom one, which could be feasible with scanning NV-center microscopy.

cond-mat.mes-hall↗

arXiv2019

Complex magnetism of B20-MnGe: from spin-spirals, hedgehogs to monopoles

B20 compounds are the playground for various non-trivial magnetic textures such as skyrmions, which are topologically protected states. Recent measurements on B20-MnGe indicate no clear consensus on its magnetic behavior, which is characterized by the presence of either spin-spirals or 3-dimensional objects interpreted to be a cubic lattice of hedgehogs and anti-hedgehogs. Utilizing a massively parallel linear scaling all-electron density functional algorithm, we find from full first-principles simulations on cells containing thousands of atoms that upon increase of the compound volume, the state with lowest energy switches across different magnetic phases: ferromagnetic, spin-spiral, hedgehog and monopole.

cond-mat.mtrl-sci↗

arXiv2019

Defect-implantation for the all-electrical detection of non-collinear spin-textures

The viability of past, current and future devices for information technology hinges on their sensitivity to the presence of impurities. The latter can lead to resistivity anomalies, the so-called Kondo effect, reshape extrinsically Hall effects or reduce the efficiency of magnetoresistance effects essential in spintronics. Here we demonstrate that atomic defects enable highly efficient all-electrical detection of spin-swirling textures, in particular magnetic skyrmions, which are promising bits candidates in future spintronics devices. Impurities amplify the bare transport signal and can alter significantly the spin-mixing magnetoresistance (XMR) depending on their chemical nature. Both effects are monitored in terms of the defect-enhanced XMR (DXMR) as shown for 3d and 4d transition metal defects implanted at the vicinity of skyrmions generated in PdFe bilayer deposited on Ir(111). The ineluctability of impurities in devices promotes the implementation of DXMR in reading architectures with immediate implications in magnetic storage technologies.

cond-mat.mes-hall↗

arXiv2019

Dependence of the magnetic interactions in MoS$_2$ monolayer on Mn-doping configurations

Understanding the magnetic properties of the various Mn doping configurations that can be encountered in $2H$-MoS$_2$ monolayer could be beneficial for its use in spintronics. Using density functional theory plus Hubbard U (DFT$+$U) approach, we study how a single isolated, double- and triple-substitution configurations of Mn atoms within a MoS$_2$ monolayer could contribute to its total magnetization. We find that the doping-configuration plays a critical role in stabilizing a ferromagnetic state in a Mn-doped MoS$_2$ monolayer. Indeed, the Mn-Mn magnetic interaction is found to be ferromagntic and strong for Mn in equidistant substitution positions where the separation average range of 6-11 Å. The strongest ferromagnetic interaction is found when substitutions are in second nearest neighbors Mo-sites of the armchair chain. Clustering is energetically favorable but it strongly reduces the ferromagnetic exchange energies. Our results suggest that ordering the Mn dopants on MoS$_2$ monolayer is needed to increase its potential ferromagnetism.

cond-mat.mtrl-sci↗

arXiv2019

Impact of single atomic defects and vacancies on the magnetic anisotropy energy of CoPt thin films

The impact of surface vacancies and single adatoms on the magnetic properties of tetragonal {\bf{L1}$_{0}$} CoPt thin films is investigated from first principles. We consider Co and Fe single adatoms deposited on a Pt-terminated thin film while a Pt adatom is assumed to be supported by a Co-terminated film. The vacancy is injected in the top-surface layer of the films with both types of termination. After finding the most stable location of the defects, we discuss their magnetic properties tight to those of the substrate and investigate the magnetic crystalline anisotropy energy (MAE). Previous simulations [Brahimi et al. J. Phys.: Condens. Matter. \textbf{28}, 496002 (2016)] predicted a large out-of-plane surface MAE for the Pt-terminated CoPt films (4 meV per f.u.) in contrast to in-plane surface MAE for Co-terminated films (-1 meV per f.u.). Here, we find that the surface MAE is significantly modified upon the presence of the atomic defects. All investigated defects induce an in-plane MAE, which is large enough for Fe adatom and Pt vacancy to switch the surface MAE from out-of-plane to in-plane for the Pt-terminated films. Interestingly, among the investigated defects Pt vacancy has the largest effect on the MAE in contrast to Co vacancy, which induced the smallest but still significant effect. This behavior is explained in terms of the orbital moment anisotropy of the thin films.

cond-mat.mtrl-sci↗

arXiv2019

Comparison of first-principles methods to extract magnetic parameters in ultra-thin films: Co/Pt(111)

We compare three distinct computational approaches based on first-principles calculations within density functional theory to explore the magnetic exchange and the Dzyaloshinskii-Moriya interactions (DMI) of a Co monolayer on Pt(111), namely (i) the method of infinitesimal rotations of magnetic moments based on the Korringa-Kohn-Rostoker (KKR) Green function method, (ii) the generalized Bloch theorem applied to spiraling magnetic structures and (iii) supercell calculations with non-collinear magnetic moments, the latter two being based on the full-potential linearized augmented plane wave (FLAPW) method. In particular, we show that the magnetic interaction parameters entering micromagnetic models describing the long-wavelength deviations from the ferromagnetic state might be different from those calculated for fast rotating magnetic structures, as they are obtained by using (necessarily rather small) supercell or large spin-spiral wave-vectors. In the micromagnetic limit, which we motivate to use by an analysis of the Fourier components of the domain-wall profile, we obtain consistent results for the spin stiffness and DMI spiralization using methods (i) and (ii). The calculated spin stiffness and Curie temperature determined by subsequent Monte Carlo simulations are considerably higher than estimated from the bulk properties of Co, a consequence of a significantly increased nearest-neighbor exchange interaction in the Co-monolayer (+50%). The calculated results are carefully compared with the literature.

cond-mat.mtrl-sci↗

arXiv2019

Magnetism and in-gap states of 3d transition metal atoms on superconducting Re

Magnetic atoms on heavy-element superconducting substrates are potential building blocks for realizing topological superconductivity in one- and two-dimensional atomic arrays. Their localized magnetic moments induce so-called Yu-Shiba-Rusinov (YSR) states inside the energy gap of the substrate. In the dilute limit, where the electronic states of the array atoms are only weakly coupled, proximity of the YSR states to the Fermi energy is essential for the formation of topological superconductivity in the band of YSR states. Here, we reveal via scanning tunnel spectroscopy and ab initio calculations of a series of 3d transition metal atoms (Mn, Fe, Co) adsorbed on the heavy-element superconductor Re that the increase of the Kondo coupling and sign change in magnetic anisotropy with d-state filling is accompanied by a shift of the YSR states through the energy gap of the substrate and a crossing of the Fermi level. The uncovered systematic trends enable the identification of the most promising candidates for the realization of topological superconductivity in arrays of similar systems.

cond-mat.supr-con↗

arXiv2019

The chiral biquadratic pair interaction

Magnetic interactions underpin a plethora of magnetic states of matter, hence playing a central role both in fundamental physics and for future spintronic and quantum computation devices. The Dzyaloshinskii-Moriya interaction, being chiral and driven by relativistic effects, leads to the stabilization of highly-noncollinear spin textures such as skyrmions, which thanks to their topological nature are promising building blocks for magnetic data storage and processing elements. Here, we reveal and study a new chiral pair interaction, which is the biquadratic equivalent of the Dzyaloshinskii-Moriya interaction. First, we derive this interaction and its guiding principles from a microscopic model. Second, we study its properties in the simplest prototypical systems, magnetic dimers deposited on various substrates, resorting to systematic first-principles calculations. Lastly, we discuss its importance and implications not only for magnetic dimers but also for extended systems, namely one-dimensional spin spirals and complex two-dimensional magnetic structures, such as a nanoskyrmion lattice.

cond-mat.mes-hall↗

arXiv2019

Unoccupied surface and interface states in Pd thin films deposited on Fe/Ir(111) surface

We present a systematic first-principles study of the electronic surface states and resonances occuring in thin films of Pd of various thicknesses deposited on a single ferromagnetic monolayer of Fe on top of Ir(111) substrate. This system is of interest since one Pd layer deposited on Fe/Ir(111) hosts small magnetic skyrmions. The latter are topological magnetic objects with swirling spin-textures with possible implications in the context of spintronic devices since they have the potential to be used as magnetic bits for information technology. The stabilization, detection and manipulation of such non-collinear magnetic entities require a quantitative investigation and a fundamental understanding of their electronic structure. Here we investigate the nature of the unoccupied electronic states in Pd/Fe/Ir(111), which are essential in the large spin-mixing magnetoresistance (XMR) signature captured using non spin-polarized scanning tunnelling microscopy [Crum et al., Nat. Commun. {\bf 6} 8541 (2015); Hanneken et al., Nat. Nanotech. {\bf 10}, 1039 (2015)]. To provide a complete analysis, we investigate bare Fe/Ir(111) and Pd$_{n=2,7}$/Fe/Ir(111) surfaces. Our results demonstrate the emergence of surface and interface states after deposition of Pd monolayers, which are strongly impacted by the large spin-orbit coupling of Ir surface.

cond-mat.mtrl-sci↗

arXiv2018

Spin dynamics of $3d$ and $4d$ impurities embedded in prototypical topological insulators

Topological insulators are insulating bulk materials hosting conducting surface states. Their magnetic doping breaks time-reversal symmetry and generates numerous interesting effects such as dissipationless transport. Nonetheless, their dynamical properties are still poorly understood. Here, we perform a systematic investigation of transverse spin excitations of $3d$ and $4d$ single impurities embedded in two prototypical topological insulators (Bi$_2$Te$_3$ and Bi$_2$Se$_3$). The impurity-induced states within the bulk gap of the topological insulators are found to have a drastic impact on the spin excitation spectra, resulting in very high lifetimes reaching up to ${microseconds}$. An intuitive picture of the spin dynamics is obtained by mapping onto a generalized Landau-Lifshitz-Gilbert phenomenological model. The first quantity extracted from this mapping procedure is the magnetic anisotropy energy, which is then compared to the one provided by the magnetic force theorem. This uncovers some difficulties encountered with the latter, which can provide erroneous results for impurities with a high density of states at the Fermi energy. Moreover, the Gilbert damping and nutation tensors are obtained. The nutation effects can lead to a non-negligible shift in the spin excitation resonance in the high-frequency regime. Finally, we study the impact of the surface state on the spin dynamics, which may be severely altered due to the repositioning of the impurity-induced state in comparison to the bulk case. Our systematic investigation of this series of magnetic impurities sheds light on their spin dynamics within topological insulators, with implications for available and future experimental studies as, for instance, on the viability of using such impurities for solid-state qubits.

cond-mat.mes-hall↗

arXiv2018

Comparative study of methodologies to compute the intrinsic Gilbert damping: interrelations, validity and physical consequences

Relaxation effects are of primary importance in the description of magnetic excitations, leading to a myriad of methods addressing the phenomenological damping parameters. In this work, we consider several well-established forms of calculating the intrinsic Gilbert damping within a unified theoretical framework, mapping out their connections and the approximations required to derive each formula. This scheme enables a direct comparison of the different methods on the same footing and a consistent evaluation of their range of validity. Most methods lead to very similar results for the bulk ferromagnets Fe, Co and Ni, due to the low spin-orbit interaction strength and the absence of the spin pumping mechanism. The effects of inhomogeneities, temperature and other sources of finite electronic lifetime are often accounted for by an empirical broadening of the electronic energy levels. We show that the contribution to the damping introduced by this broadening is additive, and so can be extracted by comparing the results of the calculations performed with and without spin-orbit interaction. Starting from simulated ferromagnetic resonance spectra based on the underlying electronic structure, we unambiguously demonstrate that the damping parameter obtained within the constant broadening approximation diverges for three-dimensional bulk magnets in the clean limit, while it remains finite for monolayers. Our work puts into perspective the several methods available to describe and compute the Gilbert damping, building a solid foundation for future investigations of magnetic relaxation effects in any kind of material.

cond-mat.mes-hall↗

arXiv2018

Stabilizing spin systems via symmetrically tailored RKKY interactions

The spin of a single atom adsorbed on a substrate is a promising building block for future spintronics and quantum computation schemes. To process spin information and also for increased magnetic stability, these building blocks have to be coupled. For a single atom, a high symmetry of the environment is known to lead to increased spin stability. However, little is known about the role of the nature and symmetry of the magnetic couplings. Here, we study arrays of atomic spins coupled via the ubiquitous Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction, focusing on its two anisotropic parts: the Dzyaloshinskii-Moriya (DM) and the symmetric anisotropic exchange interactions. First, we show that the high spin stability of an iron trimer can be remotely detected by a nearby iron atom, and how the DM interaction can lead to its destabilization. Second, we find that adding more nearby iron atoms almost always leads to a destabilization of the trimer, due to a non-local effective transverse anisotropy originating in the symmetric anisotropic exchange interaction. This transverse anisotropy can be quenched only for highly symmetric structures, for which the spin lifetime of the array is increased by orders of magnitude.

cond-mat.mes-hall↗

arXiv2018

Universality of defect-skyrmion interaction profiles

Magnetic skyrmions are prime candidates for future spintronic devices. However, incorporating them as an entity for information technology hinges on their interaction with defects ubiquitous to any device. Here we map from first-principles, the energy-profile of single skyrmions interacting with single-atom impurities, establishing a generic shape as function of the defect's electron filling. Depending on their chemical nature, foreign 3d and 4d transition metal adatoms or surface-implanted defects can either repel or pin skyrmions in PdFe/Ir(111) thin films, which we relate to the degree of filling of bonding and anti-bonding electronic states inherent to the proximity of the non-collinear magnetic structure. Similarities with key concepts of bond theories in catalysis and surface sciences imbue the universality of the shape of the interaction profile and the potential of predicting its interaction. The resulting fundamental understanding may give guidance for the design of devices with surface-implanted defects to generate and control skyrmions.

cond-mat.mes-hall↗

arXiv2018

Anatomy of magnetic anisotropy induced by Rashba spin-orbit interactions

Magnetic anisotropy controls the orientational stability and switching properties of magnetic states, and therefore plays a central role in spintronics. First-principles density-functional-theory calculations are able, in most cases, to provide a satisfactory description of bulk and interface contributions to the magnetic anisotropy of particular film/substrate combinations. In this paper we focus on achieving a simplified understanding of some trends in interfacial magnetic anisotropy based on a simple tight-binding model for quasiparticle states in a heavy-metal/ferromagnetic-metal bilayer film. We explain how to calculate the magnetic anisotropy energy of this model from the quasiparticle spin-susceptibility, compare with more conventional approaches using either a perturbative treatment of spin-orbit interactions or a direct calculation of the dependence of the energy on the orientation of the magnetization, and show that the magnetic anisotropy can be interpreted as a competition between a Fermi-sea term favoring perpendicular anisotropy and a Fermi-surface term favoring in-plane anisotropy. Based on this finding, we conclude that perpendicular magnetic anisotropy should be expected in an itinerant electron thin film when the spin magnetization density is larger than the product of the band exchange splitting and the Fermi level density-of-states of the magnetic state.

cond-mat.mes-hall↗

arXiv2018

Impurity-induced orbital magnetization in a Rashba electron gas

We investigate the induced orbital magnetization density in a Rashba electron gas with magnetic impurities. Relying on classical electrodynamics, we obtain this quantity through the bound currents composed of a paramagnetic and a diamagnetic-like contribution which emerge from the spin-orbit interaction. Similar to Friedel charge ripples, the bound currents and the orbital magnetization density oscillate as function of distance away from the impurity with characteristic wavelengths defined by the Fermi energy and the strength of the Rashba spin-orbit interaction. The net induced orbital magnetization was found to be of the order of magnitude of its spin counterpart. Besides the exploration of the impact of the electronic filling of the impurity states, we investigate and analyze the orbital magnetization induced by an equilateral frustrated trimer in various non-collinear magnetic states. On the one hand, we confirm that non-vanishing three-spin chiralities generate a finite orbital magnetization density. On the other hand, higher order contributions lead to multiple-spin chiralities affecting non-trivially and significantly the overall magnitude and sign of the orbital magnetization.

cond-mat.mes-hall↗

arXiv2018

Ab initio investigation of impurity-induced in-gap states in Bi$_2$Te$_3$ and Bi$_2$Se$_3$

We investigate in-gap states emerging when a single $3d$ transition metal impurity is embedded in topological insulators (Bi$_2$Te$_3$ and Bi$_2$Se$_3$). We use a combined approach relying on first-principles calculations and an Anderson impurity model. By computing the local density of states of Cr, Mn, Fe and Co embedded not only in surfaces of Bi$_2$Te$_3$ and of Bi$_2$Se$_3$ but also in their bulk phases, we demonstrate that in-gap states originate from the hybridization of the electronic states of the impurity with bulk bands and not with the topological surface states as it is usually assumed. This finding is analyzed using a simplified Anderson impurity model. These observations are in contradiction with the prevailing models used to investigate the magnetic doping of topological insulators [R. R. Biswas et al. PRB 81, 233405 (2010), A. M. Black-Schafer et al. PRB 91, 201411 (2015)], which attribute the origin of the in-gap states to the hybridization with the topological surface states.

cond-mat.mtrl-sci↗

arXiv2018

Spin-fluctuation and spin-relaxation effects of single adatoms from first principles

Single adatoms offer an exceptional playground for studying magnetism and its associated dynamics at the atomic scale. Here we review recent results on single adatoms deposited on metallic substrates, based on time-dependent density functional theory. First we analyze quantum zero-point spin-fluctuations (ZPSF) as calculated from the fluctuation-dissipation theorem, and show how they affect the magnetic stability by modifying the magnetic anisotropy energy. We also assess the impact of ZPSF in the limit of small hybridization to the substrate characteristic of semi-insulating substrates, connecting to recent experimental investigations where magnetic stability of a single adatom was achieved for the first time. Secondly, we inspect further the dynamics of single adatoms by considering the longitudinal and transverse spin-relaxation processes, whose time-scales are analyzed and related to the underlying electronic structure of both the adatom and the substrate. Thirdly, we analyze spin-fluctuation modes of paramagnetic adatoms, i.e., adatoms where the Stoner criterion for magnetism is almost fulfilled. Interestingly, such modes can develop well-defined peaks in the meV range, their main characteristics being determined by two fundamental electronic properties, namely the Stoner parameter and the density of states at the Fermi level. Furthermore, simulated inelastic scanning tunneling spectroscopy curves reveal that these spin-fluctuation modes can be triggered by tunneling electrons, opening up potential applications also for paramagnetic adatoms. Lastly, an overview of the outstanding issues and future directions is given.

cond-mat.mes-hall↗