arXiv subjects

Alessio Filippetti

Publications and source records attributed to Alessio Filippetti.

At least 19 recordsLinked to original sources

arXiv2025

The Fundamental Lemma of Altermagnetism: Emergence of Alterferrimagnetism

Recent years have seen a proliferation in investigations on Altermagnetism due to its exciting prospects both from an applications perspective and theoretical standpoint. Traditionally, altermagnets are distinguished from collinear antiferromagnets using the central concept of halving subgroups within the spin space group formalism. In this work, we propose the Fundamental Lemma of Altermagnetism (FLAM) deriving the exact conditions required for the existence of altermagnetic phase in a magnetic material on the basis of site-symmetry groups and halving subgroups for a given crystallographic space group. The spin group formalism further clubs ferrimagnetism with ferromagnetism since the same-spin and opposite-spin sublattices lose their meaning in the presence of multiple magnetic species. As a consequence of FLAM, we further propose a class of fully compensated ferrimagnets, termed as Alterferrimagnets (AFiMs), which can show alternating momentum-dependent spin-polarized non-relativistic electronic bands within the first Brillouin zone. We show that alterferrimagnetism is a generalization of traditional collinear altermagnetism where multiple magnetic species are allowed to coexist forming fully compensated magnetic-sublattices, each with individual up-spin and down-spin sublattices.

cond-mat.mtrl-sci↗

arXiv2025

Trilinear coupling and toroidicity in multiferroics

Magnetoelectric responses are related in general to magnetic multipoles, and in particular the off-diagonal linear response is proportional to the toroidization order parameter. In multiferroics with three order parameters (polarization, magnetization, and toroidization), such response turns out to be also proportional to the trilinear coupling between the order parameters. Here we explore this scenario, discussing the effects of such trilinear coupling within a Landau theory framework, and using ab initio calculations to discuss a specific model system for this effect, namely the recently predicted three-order-parameter multiferroic metal Bi$_5$Mn$_5$O$_{17}$.

cond-mat.mtrl-sci↗

arXiv2025

Highly efficient field-free switching by orbital Hall torque in a MoS2-based device operating at room temperature

Charge-to-spin and spin-to-charge conversion mechanisms in high spin-orbit materials are the new frontier of memory devices. They operate via spin-orbit torque (SOT) switching of a magnetic electrode, driven by an applied charge current. In this work, we propose a novel memory device based on the semiconducting two-dimensional centrosymmetric transition metal dichalcogenide (TMD) MoS2, that operates as a SOT device in the writing process and a spin valve in the reading process. We demonstrate that stable voltage states at room temperature can be deterministically controlled by a switching current density as low as 3.2x10^4 A/cm^2 even in zero field, owed to a tilted geometry and a differential voltage architecture. An applied field of 50-100 Oe can be used as a characterizing control parameter for the state switching. Ab initio calculations of spin Hall effect (SHE) and orbital Hall effect (OHE) point to the latter as the most likely responsible for the generation of the SOT in the magnetic electrode. The large value of OHC in bulk MoS2 makes our device competitive in terms of energetic efficiency and could be integrated in TMD heterostructures to design memory devices with multiple magnetization states for non-Boolean computation.

cond-mat.mes-hall↗

arXiv2022

Strain-induced magnetization control in an oxide multiferroic heterostructure

Controlling magnetism by using electric fields is a goal of research towards novel spintronic devices and future nano-electronics. For this reason, multiferroic heterostructures attract much interest. Here we provide experimental evidence, and supporting DFT analysis, of a transition in La0.65Sr0.35MnO3 (LSMO) thin film to a stable ferromagnetic phase, that is induced by the structural and strain properties of the ferroelectric BaTiO3 (BTO) substrate, which can be modified by applying external electric fields. X-ray Magnetic Circular Dichroism (XMCD) measurements on Mn L edges with a synchrotron radiation show, in fact two magnetic transitions as a function of temperature that correspond to structural changes of the BTO substrate. We also show that ferromagnetism, absent in the pristine condition at room temperature, can be established by electrically switching the BTO ferroelectric domains in the out-of-plane direction. The present results confirm that electrically induced strain can be exploited to control magnetism in multiferroic oxide heterostructures.

cond-mat.mtrl-sci↗

arXiv2020

A three-order-parameter bistable magnetoelectric multiferroic metal

Using first-principles calculations we predict that the layered-perovskite metal Bi$_5$Mn$_5$O$_{17}$ is a ferromagnet, ferroelectric, and ferrotoroid which may realize the long sought-after goal of a room-temperature ferromagnetic single-phase multiferroic with large, strongly coupled, primary-order polarization and magnetization. Bi$_5$Mn$_5$O$_{17}$ has two nearly energy-degenerate ground states with mutually orthogonal vector order parameters (polarization, magnetization, ferrotoroidicity), which can be rotated globally by switching between ground states. Giant cross-coupling magnetoelectric and magnetotoroidic effects, as well as optical non-reciprocity, are thus expected. Importantly, Bi$_5$Mn$_5$O$_{17}$ should be thermodynamically stable in O-rich growth conditions, and hence experimentally accessible.

cond-mat.mtrl-sci↗

arXiv2019

Artificial quantum confinement in LAO3/STO heterostructure

Heterostructures of transition metal oxides (TMO) perovskites represent an ideal platform to explore exotic phenomena involving the complex interplay between the spin, charge, orbital and lattice degrees of freedom available in these compounds. At the interface between such materials, this interplay can lead to phenomena that are present in none of the original constituents such as the formation of the interfacial 2D electron system (2DES) discovered at the LAO3/STO3 (LAO/STO) interface. In samples prepared by growing a LAO layer onto a STO substrate, the 2DES is confined in a band bending potential well, whose width is set by the interface charge density and the STO dielectric properties, and determines the electronic band structure. Growing LAO (2 nm) /STO (x nm)/LAO (2 nm) heterostructures on STO substrates allows us to control the extension of the confining potential of the top 2DES via the thickness of the STO layer. In such samples, we explore the dependence of the electronic structure on the width of the confining potential using soft X-ray ARPES combined with ab-initio calculations. The results indicate that varying the thickness of the STO film modifies the quantization of the 3d t2g bands and, interestingly, redistributes the charge between the dxy and dxz/dyz bands.

cond-mat.str-el↗

arXiv2018

Theory of thermoelectricity in Mg$_3$Sb$_2$ with an energy- and temperature-dependent relaxation time

We study the electronic transport coefficients and the thermoelectric figure of merit ZT in $n$-doped Mg$_3$Sb$_2$ based on density-functional electronic structure and Bloch-Boltzmann transport theory with an energy- and temperature-dependent relaxation time. Both the lattice and electronic thermal conductivities affect the final ZT significantly, hence we include the lattice thermal conductivity calculated ab initio. Where applicable, our results are in good agreement with existing experiments, thanks to the treatment of lattice thermal conductivity and the improved description of electronic scattering. ZT increases monotonically in our T range (300 to 700 K), reaching a value of 1.6 at 700 K; it peaks as a function of doping at about 3$\times$10$^{19}$ cm$^{-3}$. At this doping, ZT$>$1 for T$>$500 K.

cond-mat.mtrl-sci↗

arXiv2018

Meta-screening and permanence of polar distortion in metallized ferroelectrics

Ferroelectric materials are characterized by a spontaneous polar distortion. The behavior of such distortions in the presence of free charge is the key to the physics of metallized ferroelectrics in particular, and of structurally-polar metals more generally. Using first-principles simulations, here we show that a polar distortion resists metallization and the attendant suppression of long-range dipolar interactions in the vast majority of a sample of 11 representative ferroelectrics. We identify a meta-screening effect, occurring in the doped compounds as a consequence of the charge rearrangements associated to electrostatic screening, as the main factor determining the survival of a non-centrosymmetric phase. Our findings advance greatly our understanding of the essentials of structurally-polar metals, and offer guidelines on the behavior of ferroelectrics upon field-effect charge injection or proximity to conductive device elements.

cond-mat.mtrl-sci↗

arXiv2017

Charge doping and large lattice expansion in oxygen-deficient heteroepitaxial WO3

Tungsten trioxide is a versatile material with widespread applications ranging from electrochromic and optoelectronic devices to water splitting and catalysis of chemical reactions. For technological applications, thin films of WO3 are particularly appealing, taking advantage from high surface-to-volume ratio and tunable physical properties. However, the growth of stoichiometric, crystalline thin films is challenging because the deposition conditions are very sensitive to the formation of oxygen vacancies. In this work, we show how background oxygen pressure during pulsed laser deposition can be used to tune the structural and electronic properties of WO3 thin films. By performing X-ray diffraction and low-temperature transport measurements, we find changes in WO3 lattice volume up to 10%, concomitantly with an insulator-to-metal transition as a function of increased level of electron doping. We use advanced ab initio calculations to describe in detail the properties of the oxygen vacancy defect states, and their evolution in terms of excess charge concentration. Our results depict an intriguing scenario where structural, electronic, optical, and transport properties of WO3 single-crystal thin films can all be purposely tuned by a suited control of oxygen vacancies formation during growth.

cond-mat.mtrl-sci↗

arXiv2017

Enhancement of electron mobility at oxide interfaces induced by WO3 overlayers

Interfaces between complex oxides constitute a unique playground for 2D electron systems (2DES), where superconductivity and magnetism can arise from combinations of bulk insulators. The 2DES at the LaAlO3/SrTiO3 interface is one of the most studied in this regard, and its origin is determined by both the presence of a polar field in LaAlO3 and the insurgence of point defects, such as oxygen vacancies and intermixed cations. These defects usually reside in the conduction channel and are responsible for a decreased electronic mobility. In this work we use an amorphous WO3 overlayer to control the defect formation and obtain an increased electron mobility and effective mass in WO3/LaAlO3/SrTiO3 heterostructures. The studied system shows a sharp insulator-to-metal transition as a function of both LaAlO3 and WO3 layer thickness. Low-temperature magnetotransport reveals a strong magnetoresistance reaching 900% at 10 T and 1.5 K, the presence of multiple conduction channels with carrier mobility up to 80 000 cm2/Vs and an unusually high effective mass of 5.6 me. The amorphous character of the WO3 overlayer makes this a versatile approach for defect control at oxide interfaces, which could be applied to other heterestrostures disregarding the constraints imposed by crystal symmetry.

cond-mat.str-el↗

arXiv2015

Prediction of a native ferroelectric metal

The possibility that metals may support ferroelectricity is an open issue. Anderson and Blount showed that certain martensitic transitions involve inversion symmetry breaking and the formal existence of a polar axis, so 'metallic ferroelectric' behavior has been claimed for metals undergoing a centrosymmetric (CS) to non-CS structural transformation (Cd2ReO7, LiOsO3) or natively non-CS (SrCaRu2O), or for ferroelectric insulators whose polar distortion survives moderate metallicity induced by doping or proximity. However, none of these systems, nor any other to our knowledge, embodies a truly ferroelectric metal with native switchable polarization and native metallicity coexisting in a single phase. Here we report the first-ever theoretical prediction of such a material. By first-principles calculations, we show that the layered perovskite Bi5Ti5O17 has a non-zero density of states at the Fermi level and metal-like conductivity, as well as a spontaneous polarization in zero field. Further, we predict that the polarization of Bi5Ti5O17 is switchable both in principle, as the material complies with the sufficient symmetry requirements, and in practice, as Bi5Ti5O17 can sustain a sizable potential drop along the polar direction, as needed to revert its polarization by application of an electric bias.

cond-mat.mtrl-sci↗

arXiv2015

Theoretical and experimental investigation of optical absorption anisotropy in $β$-Ga2O3

The question of optical bandgap anisotropy in the monoclinic semiconductor $β$-Ga2O3 was revisited by combining accurate optical absorption measurements with theoretical analysis, performed using different advanced computation methods. As expected, the bandgap edge of bulk $β$-Ga2O3 was found to be a function of light polarization and crystal orientation, with the lowest onset occurring at polarization in the ac crystal plane around 4.5-4.6 eV; polarization along b unambiguously shifts the onset up by 0.2 eV. The theoretical analysis clearly indicates that the shift of the b onset is due to a suppression of the transition matrix elements of the three top valence bands at $Γ$ point.

cond-mat.mtrl-sci↗

arXiv2015

Methylammonium fragmentation in amines as source of localized trap levels and the healing role of Cl in Hybrid Lead-Iodide Perovskites

The resilience to deep traps and localized defect formation is one of the important aspects that qualify a material as suited photo-absorber in solar cell devices. Here we investigate by ab-initio calculations the fundamental physics and chemistry of a number of possible localized defects in hybrid methylammonium lead-iodide perovskites. Our analysis encompasses a number of possible molecular fragments deriving from the dissociation of methylammonium. In particular, we found that in stoichiometric conditions both ammonia and methylamine molecules present lone-pair localized levels well within the perovskite band gap, while the radical cation CH$_2$NH$_3$$^+$ observed by EPR after irradiation injects partially-occupied levels into the band gap but only in $p$-type conditions. These defects are thus potentially capable to significantly alter absorption and recombination properties. Amazingly, we found that additional interstitial Cl is capable to remove these localized states from the band gap. These results are consistent with the observed improvement of photoabsorption properties due to the Cl inclusion in the solution processing.

cond-mat.mtrl-sci↗

arXiv2014

Multi-gap absorption in CaCu$_{3}$Ti$_{4}$O$_{12}$ and the predictivity of ab initio methods

We report the electronic properties of the quadruple perovskite CaCu$_{3}$Ti$_{4}$O$_{12}$ as obtained via several density-functional based methods, and propose a new interpretation of optical experiments to the effect that four distinct transitions (centered around 0.7, 1.5, 2.5, and 3.5 eV) contribute to the spectrum. The comparison with experiment is satisfactory, especially after we account for the effects of spin disorder, which does not close the fundamental gap but suppresses the transition intensity. We find that some of the methods we employ tend to overestimate considerably the gaps for standard values of the respective adjustable parameters.

cond-mat.mtrl-sci↗

arXiv2013

Giant electroresistance and tunable magnetoelectricity in a multiferroic junction

First-principles density functional calculations show that the $\textrm{SrRuO}_{3}/\textrm{PbTiO}_{3}/\textrm{SrRuO}_{3}$ multiferroic junction with asymmetric (RuO$_{2}$/PbO and TiO$_{2}$/SrO) interfaces has a large ferroelectric depolarizing field, whose switching changes the interface transmission probabilities for tunneling electrons, leading to electroresistance modulation over several orders of magnitude. The switching further affects the interface spin density, naturally driving magnetoresistance as well as modulated spin-dependent in-plane resistivity, which may be exploited in field-effect devices.

cond-mat.mtrl-sci↗

arXiv2013

Doping-dependent band structure of LaAlO$_{3}$/SrTiO$_{3}$ interfaces by soft x-ray polarization-controlled resonant angle-resolved photoemission

Polarization-controlled synchrotron radiation was used to map the electronic structure of buried conducting interfaces of LaAlO$_3$/SrTiO$_3$ in a resonant angle-resolved photoemission experiment. A strong dependence on the light polarization of the Fermi surface and band dispersions is demonstrated, highlighting the distinct Ti 3d orbitals involved in 2D conduction. Samples with different 2D doping levels were prepared and measured by photoemission, revealing different band occupancies and Fermi surface shapes. A direct comparison between the photoemission measurements and advanced first-principle calculations carried out for different 3d-band fillings is presented in conjunction with the 2D carrier concentration obtained from transport measurements.

cond-mat.str-el↗

arXiv2012

Ordering and multiple phase transitions in ultra-thin nickelate superlattices

We interpret via advanced ab initio calculations the multiple phase transitions observed recently in ultra-thin LaNiO$_{3}$/LaAlO$_{3}$ superlattices. The ground state is insulating, charge-ordered, and antiferromagnetic due to concurrent structural distortion and weak valency disproportionation. We infer distinct transitions at 40 K and 150 K, respectively, from antiferromagnetic order to moment disorder, and from structurally-dimerized insulator to an undistorted metallic Pauli paramagnet (exhibiting a cuprate-like Fermi surface). The results are in satisfactory agreement with experiment.

cond-mat.mtrl-sci↗

arXiv2012

Ferromagnetism and orbital order in a topological ferroelectric

We explore via density functional calculations the magnetic doping of a topological ferroelectric as an unconventional route to multiferroicity. Vanadium doping of the layered perovskite La$_{2}$Ti$_{2}$O$_{7}$ largely preserves electric polarization and produces robust ferromagnetic order, hence proper multiferroicity. The marked tendency of dopants to cluster into chains results in an insulating character at generic doping. Ferromagnetism stems from the symmetry breaking of the multi-orbital V system via an unusual "antiferro"-orbital order, and from the host's low-symmetry layered structure.

cond-mat.mtrl-sci↗