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Electric-field control of spin-dependent properties has become one of the most attractive phenomena in modern materials research due the promise of new device functionalities. One of the paradigms in this approach is to electrically toggle the spin polarization of carriers injected into a semiconductor using ferroelectric polarization as a control parameter. Using first-principles density functional calculations, we explore the effect of ferroelectric polarization of electron-doped BaTiO3 (n-BaTiO3) on the spin-polarized transmission across the SrRuO3/n-BaTiO3 (001) interface. Our study reveals that the interface transmission is negatively spin-polarized and that ferroelectric polarization reversal leads to a change in the transport spin polarization from -65% to -98%. We show that this effect stems from the large difference in Fermi wave vectors between up- and down-spins in ferromagnetic SrRuO3 and a change in the transport regime driven by ferroelectric polarization switching. The predicted sizeable change in the spin polarization provides a non-volatile mechanism to electrically control spin injection in semiconductor-based spintronics devices., Comment: 4 pages, 4 figures

Spin-filter tunneling is a promising way to generate highly spin-polarized current, a key component for spintronics applications. In this work we explore the tunneling conductance across the spin-filter material CoFe2O4 interfaced with Au electrodes, a geometry which provides nearly perfect lattice matching at the CoFe2O4/Au(001) interface. Using density functional theory calculations we demonstrate that interface states play a decisive role in controlling the transport spin polarization in this tunnel junction. For a realistic CoFe2O4 barrier thickness, we predict a tunneling spin polarization of about -60%. We show that this value is lower than what is expected based solely on considerations of the spin-polarized band structure of CoFe2O4, and therefore that these interface states can play a detrimental role. We argue this is a rather general feature of ferrimagnetic ferrites and could make an important impact on spin-filter tunneling applications., Comment: 5 pages, 4 Figures plus 1 page supplement

Ferroelectric polar displacements have recently been observed in conducting electron-doped BaTiO3. The co-existence of a ferroelectric phase and conductivity opens the door to new functionalities which may provide a unique route for novel device applications. Using first-principles methods and electrostatic modeling we explore the effect that the switchable polarization of electron-doped BaTiO3 (n-BaTiO3) has on the electronic properties of the SrRuO3/n-BaTiO3 (001) interface. Ferroelectric polarization controls the accumulation or depletion of electron charge at the interface, and the associated bending of the n-BTO conduction band determines the transport regime across the interface. The interface exhibits a Schottky tunnel barrier for one polarization orientation, whereas an Ohmic contact is present for the opposite polarization orientation, leading to a large change in interface resistance associated with polarization reversal. Calculations reveal a large (five orders of magnitude) change in the interface resistance as a result of polarization switching., Comment: 7 pages, 9 figures

Heterostructured material systems devoid of ferroic components are presumed not to display ordering associated with ferroelectricity. In heterostructures composed of transition metal oxides, however, the disruption introduced by an interface can affect the balance of the competing interactions among electronic spins, charges and orbitals. This has led to the emergence of properties absent in the original building blocks of a heterostructure, including metallicity, magnetism and superconductivity. Here we report the discovery of ferroelectricity in artificial tri-layer superlattices consisting solely of non-ferroelectric NdMnO3/SrMnO3/LaMnO3 layers. Ferroelectricity was observed below 40 K exhibiting strong tunability by superlattice periodicity. Furthermore, magnetoelectric coupling resulted in 150% magnetic modulation of the polarization. Density functional calculations indicate that broken space inversion symmetry and mixed valency, because of cationic asymmetry and interfacial polar discontinuity, respectively, give rise to the observed behavior. Our results demonstrate the engineering of asymmetric layered structures with emergent ferroelectric and magnetic field tunable functions distinct from that of normal devices, for which the components are typically ferroelectrics., Comment: 29 pages, 3 main figures and 3 supplementary figures

We explore the effect of charge carrier doping on ferroelectricity using density functional calculations and phenomenological modeling. By considering a prototypical ferroelectric material, BaTiO3, we demonstrate that ferroelectric displacements are sustained up to the critical concentration of 0.11 electron per unit cell volume. This result is consistent with experimental observations and reveals that the ferroelectric phase and conductivity can coexist. Our investigations show that the ferroelectric instability requires only a short-range portion of the Coulomb force with an interaction range of the order of the lattice constant. These results provide a new insight into the origin of ferroelectricity in displacive ferroelectrics and open opportunities for using doped ferroelectrics in novel electronic devices., Comment: 4 pages, 5 figures with 5 pages of supplementary material

First-principles density functional calculations demonstrate that a spin-polarized two-dimensional conducting state can be realized at the interface between two non-magnetic band insulators. The (001) surface of the diamagnetic insulator FeS2 (pyrite) supports a localized surface state deriving from Fe d-orbitals near the conduction band minimum. The deposition of a few unit cells of the polar perovskite oxide LaAlO3 leads to electron transfer into these surface bands, thereby creating a conducting interface. The occupation of these narrow bands leads to an exchange splitting between the spin sub-bands, yielding a highly spin-polarized conducting state distinct from the rest of the non-magnetic, insulating bulk. Such an interface presents intriguing possibilities for spintronics applications., Comment: 5 pages, 5 figures

A giant tunneling electroresistance effect may be achieved in a ferroelectric tunnel junction by exploiting the magnetoelectric effect at the interface between a ferroelectric barrier and magnetic La1-xSrxMnO3 electrode. Using first-principles density functional theory we demonstrate that a few magnetic monolayers of La1-xSrxMnO3 near the interface act, in response to ferroelectric polarization reversal, as an atomic scale spin-valve by filtering spin-dependent current. This effect produces more than an order of magnitude change in conductance, and thus constitutes a giant resistive switching effect., Comment: 4 pages, 4 figures

First-principles calculations demonstrate the evolution of the band alignment at La0.7A0.3MnO3|La1-xAx|TiO2|SrTiO3(001) heterointerfaces, where A = Ca, Sr, or Ba, as the interfacial A-site composition, La1-Ax, is varied from x = 0.5 to x = 1.0. This variation leads to a linear change of the SrTiO3 valence band offset with respect to the Fermi level of the La0.7A0.3MnO3 metal electrode and hence to a linear change of the Schottky barrier height at this interface. The effect arises due to electrostatic screening of the polar interface which alters the interfacial dipole and hence the electrostatic potential step at this interface. We find that both the La0.7A0.3MnO3 and SrTiO3 layers contribute to screening with both electronic and ionic screening being important for the change in the interface dipole. The results are in agreement with the recent experimental data., Comment: 4 pages, 4 figures

Epitaxial oxide interfaces with broken translational symmetry have emerged as a central paradigm behind the novel behaviors of oxide superlattices. Here, we use scanning transmission electron microscopy to demonstrate a direct, quantitative unit-cell-by-unit-cell mapping of lattice parameters and oxygen octahedral rotations across the BiFeO3-La0.7Sr0.3MnO3 interface to elucidate how the change of crystal symmetry is accommodated. Combined with low-loss electron energy loss spectroscopy imaging, we demonstrate a mesoscopic antiferrodistortive phase transition and elucidate associated changes in electronic properties in a thin layer directly adjacent to the interface.

Using first-principles density functional calculations we demonstrate that ferromagnetism can be induced and modulated on an otherwise paramagnetic Pd metal thin-film surface through application of an external electric field. As free charges are either accumulated or depleted at the Pd surface to screen the applied electric field there is a corresponding change in the surface density of states. This change can be made sufficient for the Fermi-level density of states to satisfy the Stoner criterion, driving a transition locally at the surface from a paramagnetic state to an itinerant ferromagnetic state above a critical applied electric field, Ec. Furthermore, due to the second-order nature of this transition, the surface magnetization of the ferromagnetic state just above the transition exhibits a substantial dependence on electric field, as the result of an enhanced magnetoelectric susceptibility. Using a linearized Stoner model we explain the occurrence of the itinerant ferromagnetism and demonstrate that the magnetic moment on the Pd surface follows a square-root variation with electric field consistent with our first-principles calculations., Comment: 8 pages, 7 figures

The discovery of a two-dimensional electron gas (2DEG) at the interface between insulating oxides has led to a well-deserved level of excitement due to possible applications as "in-plane" all-oxide nanoelectronics. Here we expand the range of possibilities to the realm of "out-of-plane" nanoelectronics by examining such all-oxide heterostructures as barriers in tunnel junctions. As an example system we perform first-principles electronic structure and transport calculations of a tunnel junction with a [SrTiO3]4/[LaO]1/[SrTiO3]4 heterostructure tunneling barrier embedded between SrRuO3 electrodes. The presence of the LaO atomic layer induces the formation of a 2DEG within the tunneling barrier which acts as an extended defect perpendicular to the transport direction, providing a route for resonant tunneling. Our calculations demonstrate that the tunneling conductance in this system can be strongly enhanced compared to a pure SrTiO3 barrier due to resonant tunneling, but that lattice polarization effects play a significant role in determining this behavior. In addition we find that this resonant tunneling is highly selective of the orbital symmetry of the tunneling states due to the "orbital polarization" of the 2DEG. We also discuss how the properties of the 2DEG are affected by the presence of metal electrodes., Comment: 8 pages, 5 figures, 1 table

The control of magnetization via the application of an electric field, known as magnetoelectric coupling, is among the most fascinating and active research areas today. In addition to fundamental scientific interest, magnetoelectric effects may lead to new device concepts for data storage and processing. There are several known mechanisms for magnetoelectric coupling that include intrinsic effects in single-phase materials, strain induced coupling in two-phase composites, and electronically-driven effects at interfaces. Here we explore a different type of magnetoelectric effect at a ferromagnetic-ferroelectric interface: magnetic reconstruction induced by switching of electric polarization. We demonstrate this effect using first-principles calculations of a La1-xAxMnO3/BaTiO3 (001) interface, where A is a divalent cation. By choosing the doping level x to be near a transition between magnetic phases we show that the reversal of the ferroelectric polarization of BaTiO3 leads to a change in the magnetic order at the interface from ferromagnetic to antiferromagnetic. This predicted electrically-induced magnetic reconstruction at the interface represents a substantial interfacial magnetoelectric effect., Comment: 7 pages, 5 figures, 1 table

First-principles calculations predict the existence of a spin-polarized two-dimensional electron gas (2DEG) at the LaO/EuO interface in a LaAlO3/EuO (001) heterostructure. This polar interface favors electron doping into the Eu-5d conduction bands resulting in a 2DEG formed at the interface. Due to the exchange splitting of the Eu-5d states the 2DEG is spin-polarized below the Curie temperature of EuO. The predicted mechanism for the formation of a spinpolarized 2DEG at the interface between polar and ferromagnetic insulators may provide a robust magnetism of the 2DEG which is interesting for spintronics applications.

Magnetic tunnel junctions (MTJs), composed of two ferromagnetic electrodes separated by a thin insulating barrier layer, are currently used in spintronic devices, such as magnetic sensors and magnetic random access memories. Recently, driven by demonstrations of ferroelectricity at the nanoscale, thin-film ferroelectric barriers were proposed to extend the functionality of MTJs. Due to the sensitivity of conductance to the magnetization alignment of the electrodes (tunnelling magnetoresistance) and the polarization orientation in the ferroelectric barrier (tunnelling electroresistance), these multiferroic tunnel junctions (MFTJs) may serve as four-state resistance devices. Based on first-principles calculations we demonstrate four resistance states in SrRuO3/BaTiO3/SrRuO3 MFTJs with asymmetric interfaces. We find that the resistance of such a MFTJ is significantly changed when the electric polarization of the barrier is reversed and/or when the magnetizations of the electrodes are switched from parallel to antiparallel. These results reveal the exciting prospects of MFTJs for application as multifunctional spintronic devices., Comment: To be published in Nano Letters

First-principles calculations of electron tunneling transport in Ni and Co break junctions reveal strong dependence of the conductance on the magnetization direction, an effect known as tunneling anisotropic magnetoresistance (TAMR). The origin of this phenomenon stems from resonant states localized in the electrodes near the junction break. The energy and broadening of these states is strongly affected by the magnetization orientation due to spin-orbit coupling, causing TAMR to be sensitive to bias voltage on a scale of a few mV. Our results bear a resemblance to recent experimental data and suggest that TAMR driven by resonant states is a general phenomenon typical for magnetic broken contacts and other experimental geometries where a magnetic tip is used to probe electron transport., Comment: 4 pages, 3 figures

Magnetic moments in atomic scale domain walls formed in nanoconstrictions and nanowires are softened which affects dramatically the domain wall resistance. We perform ab initio calculations of the electronic structure and conductance of atomic-size Ni nanowires with domain walls only a few atomic lattice constants wide. We show that the hybridization between noncollinear spin states leads to a reduction of the magnetic moments in the domain wall. This magnetic moment softening strongly enhances the domain wall resistance due to scattering produced by the local perturbation of the electronic potential., Comment: 4 pages, 5 figures

Using density functional theory implemented within a tight-binding linear muffin-tin orbital method we perform calculations of electronic, magnetic and transport properties of ferromagnetic free-standing fcc Co wires with diameters up to 1.5 nm. We show that finite-size effects play an important role in these nanowires resulting in oscillatory behavior of electronic charge and the magnetization as a function of the wire thickness, and a non-monotonic behavior of spin-dependent quantized conductance. We calculate the magnetoresistance (MR) of a domain wall (DW) modeled by a spin-spiral region of finite width sandwiched between two semi-infinite Co wire leads. We find that the DW MR decreases very rapidly, on the scale of a few interatomic layers, with the increasing DW width. The largest MR value of about 250% is predicted for an abrupt DW in the monatomic wire. We show that, for some energy values, the density of states and the conductance may be non-zero only in one spin channel, making the MR for the abrupt DW infinitely large. We also demonstrate that for the abrupt DW a large MR may occur due to the hybridization between two spin subbands across the DW interface. We do not find, however, such a behavior at the Fermi energy for the Co wires considered., Comment: 9 Pages, 6 figures, 1 table