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We investigate the effects of magnetostatic interlayer coupling on the formation of magnetic domains in exchange-coupled ferromagnetic films exhibiting perpendicular magnetic anisotropy. Using simple models for the stripe domain structures we investigate how the magnetostatic interlayer interaction affects the domain size. For antiferromagnetically exchange-coupled multilayers, we show that there is a domain overlap due to the magnetostatic interaction which exists only above a critical thickness and below a critical separation between the ferromagnetic films where it is scaled inversely proportional to the antiferromagnetic exchange coupling constant. We show that the magnetostatic coupling is responsible for the periodic “tiger tail” domain structure observed experimentally and demonstrate the dependence of the period of this structure on the interlayer exchange coupling. [ABSTRACT FROM AUTHOR]

Tunneling anisotropic magnetoresistance (TAMR) is the difference in resistance of a magnetic tunnel junction due to a change in magnetization direction of one or both magnetic electrodes with respect to the flow of current. We present the results of first-principles density functional calculations of the TAMR effect in magnetic tunnel junctions with La0.7Sr0.3MnO3 (LSMO) electrodes and a SrTiO3 (STO) tunneling barrier. We find an ~500% difference in resistance between magnetization in the plane and out of the plane. This large TAMR effect originates from the half-metallic nature of LSMO: When magnetization is out of plane spin-orbit coupling (SOC) contributions to the transmission come only from spin-flip scattering, which is intrinsically small due to the half-metallicity. For in-plane magnetization, however, there is a large non-spin-flip SOC contribution to the conductance. The large magnitude of the effect stems from the additional fact that there is an inherent polar discontinuity between LSMO and STO which leads to quasilocalized states at the interface whose influence on tunneling is strongly dependent on the magnetization orientation. [ABSTRACT FROM AUTHOR]

Electric-field control of spin-dependent properties has become one of the most attractive phenomena in modem materials research due to 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 (⪡-BaTiO3) on the spin-polarized transmission across the SrRuO3/rc-BaTiO3(001) interface. Our study reveals that, in this system, 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%. Analytical model calculations demonstrate that this is a general effect for ferromagnetic-metal-ferroelectric-semiconductor systems and, furthermore, that ferroelectric modulation can even reverse the sign of spin polarization. The predicted effect provides a nonvolatile mechanism to electrically control spin injection in semiconductor-based spintronics devices. [ABSTRACT FROM AUTHOR]

One of the great successes of modem condensed matter physics is the discovery of topological insulators (TIs). A thorough investigation of their properties could bring such materials from fundamental research to potential applications. Here, we report on theoretical investigations of the complex band structure (CBS) of two-dimensional (2D) TIs. We utilize the tight-binding form of the Bemevig, Hughes, and Zhang model as a prototype for a generic 2D TI. Based on this model, we outline the conditions that the CBS must satisfy in order to guarantee the presence of topologically protected edge states. Furthermore, we use the Green's function technique to show how these edge states are localized, highlighting the fact that the decay of the edge-state wave functions into the bulk of a TI is not necessarily monotonic and, in fact, can exhibit an oscillatory behavior that is consistent with the predicted CBS of the bulk TI. These results may have implications for electronic and spin transport across a TI when it is used as a tunnel barrier. [ABSTRACT FROM AUTHOR]

Spin-filter tunneling is a promising way to generate highly spin-polarized current, a key component for spintronics applications. In this paper 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 that this is a rather general feature of ferrimagnetic ferrites and could make an important impact on spin-filter tunneling applications. [ABSTRACT FROM AUTHOR]

The range of recently discovered phenomena in complex oxide heterostructures, made possible owing to advances in fabrication techniques, promise new functionalities and device concepts. One issue that has received attention is the bistable electrical modulation of conductivity in ferroelectric tunnel junctions (FTJs) in response to a ferroelectric polarization of the tunnelling barrier, a phenomenon known as the tunnelling electroresistance (TER) effect. Ferroelectric tunnel junctions with ferromagnetic electrodes allow ferroelectric control of the tunnelling spin polarization through the magnetoelectric coupling at the ferromagnet/ferroelectric interface. Here we demonstrate a significant enhancement of TER due to a ferroelectrically induced phase transition at a magnetic complex oxide interface. Ferroelectric tunnel junctions consisting of BaTiO3 tunnelling barriers and La0.7Sr0.3MnO3 electrodes exhibit a TER enhanced by up to ~ 10,000% by a nanometre-thick La0.5Ca0.5MnO3 interlayer inserted at one of the interfaces. The observed phenomenon originates from the metal-to-insulator phase transition in La0.5Ca0.5MnO3, driven by the modulation of carrier density through ferroelectric polarization switching. Electrical, ferroelectric and magnetoresistive measurements combined with first-principles calculations provide evidence for a magnetoelectric origin of the enhanced TER, and indicate the presence of defect-mediated conduction in the FTJs. The effect is robust and may serve as a viable route for electronic and spintronic applications. [ABSTRACT FROM AUTHOR]

Using a first-principles method we show that graphene based materials, functionalized with hydroxyl groups, constitute a class of multifunctional, lightweight, and nontoxic organic materials with functional properties such as ferroelectricity, multiferroicity, and can be used as proton battery cathode materials. For example, the polarizations of semihydroxylized graphane and graphone, as well as fully hydroxylized graphane, are much higher than any organic ferroelectric materials known to date. Further, hydroxylized graphene nanoribbons with proton vacancies at the end can have much larger dipole moments. They may also be applied as high-capacity cathode materials with a specific capacity that is six times larger than lead-acid batteries and five times that of lithium-ion batteries. [ABSTRACT FROM AUTHOR]

We report on the density functional theory aided design of a variety of organic ferroelectric and multiferroic materials by functionalizing crystallized transition-metal molecular sandwich nanowires with chemical groups such as -F, -Cl, -CN, -NO2, -O, and -OH. Such functionalized polar wires exhibit molecular reorientation in response to an electric field. Ferroelectric polarizations as large as 23.0 μC/cm2 are predicted in crystals based on fully hydroxylized sandwich nanowires. Furthermore, we find that organic nanowires formed by sandwiching transition-metal atoms in croconic and rhodizonic acids, dihydroxybenzoquinone, dichloro-dihydroxy-p-benzoquinone, or benzene decorated by -COOH groups exhibit ordered magnetic moments, leading to a multiferroic organometallic crystal. When crystallized through hydrogen bonds, the microscopic molecular reorientation translates into a switchable polarization through proton transfer. A giant interface magnetoelectric response that is orders of magnitude greater than previously reported for conventional oxide heterostructure interfaces is predicted. [ABSTRACT FROM AUTHOR]

First-principles density functional calculations demonstrate that a spin-polarized two-dimensional conducting state can be realized at the interface between two nonmagnetic band insulators. The (001) surface of the diamagnetic insulator FeS2 (pyrite) supports a localized surface state deriving from Fed 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 subbands, yielding a highly spin-polarized conducting state distinct from the rest of the nonmagnetic, insulating bulk. Such an interface presents intriguing possibilities for spintronics applications. [ABSTRACT FROM AUTHOR]

Ferromagnet/ferroelectric interface materials have emerged as structures with strong magnetoelectric coupling that may exist due to unconventional physical mechanisms. Here we present a first-principles study of the magnetoelectric effect at the ferromagnet/ferroelectric SrRuO3/BaTiO3 (001) interface. We find that the exchange splitting of the spin-polarized band structure, and therefore the magnetization, at the interface can be altered substantially by reversal of the ferroelectric polarization in the BaTiO3. These magnetoelectric effects originate from the screening of polarization charges at the SrRuO3/BaTiO3 interface and are consistent with the Stoner model for itinerant magnetism. [ABSTRACT FROM AUTHOR]

First-principles calculations of the atomic and electronic structure of crystalline CoFeB/MgO/CoFeB magnetic tunnel junctions (MTJs) are performed to understand the effect of B on spin-dependent transport in these junctions. The authors find that it is energetically favorable for B atoms to reside at the crystalline CoFeB/MgO interface rather than remain in the bulk of the crystalline CoFeB electrode. The presence of B at the interfaces is detrimental to tunneling magnetoresistance (TMR) because it significantly suppresses the majority-channel conductance through states of Δ1 symmetry. Preventing B segregation to the interfaces during annealing should result in an enhanced TMR in CoFeB/MgO/CoFeB MTJs. [ABSTRACT FROM AUTHOR]

The electrical resistance of a constrained domain wall in a nanojunction is investigated using micromagnetic modeling and ballistic conductance calculations. The nanojunction represents two ferromagnetic electrodes connected by a ferromagnetic wire of 10 nm in length and of a few nanometers in cross section. We find that the anisotropy of the electrodes favors a localization of the domain wall within the constriction (wire) revealing a positive domain-wall resistance. An applied magnetic field moves the domain wall toward one of the electrodes and reduces its width. This compression of the domain wall leads to a sizeable enhancement of the domain-wall resistance. [ABSTRACT FROM AUTHOR]

Realizing a large tunneling electroresistance (TER) effect is crucial for device application of ferroelectric tunnel junctions (FTJs). FTJs are typically composed of a thin ferroelectric layer sandwiched by two metallic electrodes, where TER generally results from the dependence of the effective tunneling barrier height on the ferroelectric polarization. Since the resistance depends exponentially not only on barrier height but also on barrier width, TER is expected to be greatly enhanced when one of the electrodes is a semiconductor where the depletion region near the interface can be controlled via ferroelectric polarization. To explore this possibility, we perform studies of SrRuO3/BaTiO3/n-SrTiO3 FTJs, where n-SrTiO3 is an electron doped SrTiO3 electrode, using first-principles density functional theory. Our studies reveal that, in addition to modulation of the depletion region in n-SrTiO3, the BaTiO3 barrier layer becomes conducting near the interface for polarization pointing into n-SrTiO3, leading to dramatic enhancement of TER. The effect is controlled by the band alignment between the semiconductor and the ferroelectric insulator and opens the way for experimental realization of enhanced TER in FTJs through the choice of a semiconducting electrode and interface engineering. [ABSTRACT FROM AUTHOR]

Ferroelectric polar displacements have recently been observed in conducting electron-doped BaTiO3 (n-BTO). The coexistence of a ferroelectric phase and conductivity opens the door to new functionalities that 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 n-BTO has on the electronic properties of the SrRuO3/n-BTO (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. Our calculations reveal a five orders of magnitude change in the interface resistance because of polarization switching. [ABSTRACT FROM AUTHOR]

The discovery of a high-mobility two-dimensional electron gas (2DEG) in wurtzite ZnO/Zn(Mg)O heterostructures is promising for applications due to the high mobility of the carriers. In this paper, we study the formation and properties of the 2DEG at ZnO/Zn(Mg)O interfaces using first-principles calculations based on hybrid density functional theory. The 2DEG arises from the polarization discontinuity at the interface between the two materials. The uncompensated bound charge at the interface gives rise to an electric field in the bulk of ZnO which confines free carriers close to the interface. We find that the type of the confined carriers is determined by the interface termination, while the amount of charge and the confinement width could be controlled by the Mg doping and the device dimensions. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]

We perform first-principles calculations based on density functional theory of the spin-resolved conductance of poly(vinylidene fluoride)- (PVDF) based multiferroic tunnel junctions (MFTJs). We consider Co/PVDF/O/Co (0001) MFTJs with one oxidized interface, representing the different experimental growth conditions for the two interfaces. We demonstrate that this natural asymmetry leads to multiple resistance states associated with different magnetization configurations of the electrodes and ferroelectric polarization orientations of the barrier. Our results indicate very high tunability of the tunneling magnetoresistance and electroresistance effects, which could be useful for logic and memory applications. [ABSTRACT FROM AUTHOR]

As semiconductor devices reach ever smaller dimensions, the challenge of power dissipation and quantum effect place a serious limit on the future device scaling. Recently, a multiferroic tunnel junction (MFTJ) with a ferroelectric barrier sandwiched between two ferromagnetic electrodes has drawn enormous interest due to its potential applications not only in multi-level data storage but also in electric field controlled spintronics and nanoferronics. Here, we present our investigations on four-level resistance states, giant tunneling electroresistance (TER) due to interfacial magnetoelectric coupling, and ferroelectric control of spin polarized tunneling in MFTJs. Coexistence of large tunneling magnetoresistance and TER has been observed in manganite/(Ba, Sr)TiO3/manganite MFTJs at low temperatures and room temperature four-resistance state devices were also obtained. To enhance the TER for potential logic operation with a magnetic memory, La0.7Sr0.3MnO3/BaTiO3/La0.5Ca0.5MnO3 /La0.7Sr0.3MnO3 MFTJs were designed by utilizing a bilayer tunneling barrier in which BaTiO3 is ferroelectric and La0.5Ca0.5MnO3 is close to ferromagnetic metal to antiferromagnetic insulator phase transition. The phase transition occurs when the ferroelectric polarization is reversed, resulting in an increase of TER by two orders of magnitude. Tunneling magnetoresistance can also be controlled by the ferroelectric polarization reversal, indicating strong magnetoelectric coupling at the interface. [ABSTRACT FROM AUTHOR]

Antiferromagnetically coupled magnetic thin films with perpendicular anisotropy exhibit domain overlap regions originating from magnetostatic stray fields localized in the vicinity of the domain walls. Using high resolution magnetic force microscopy, the authors investigate these overlap regions in [Co/Pt]/NiO/[Co/Pt] multilayers with various strengths of the interlayer exchange coupling. They develop a simple model that provides a quantitative explanation of the formation of these regions and the relationship between the domain overlap width and the coupling strength. Their results are important for application of magnetic layered structures with perpendicular anisotropy in advanced magnetoresistive devices. [ABSTRACT FROM AUTHOR]

Atomically engineered oxide heterointerfaces show a range of novel phenomena not present in their bulk form, thus providing an additional knob to tune the functional properties across such interfaces. Here we show that for an oxide Schottky interface between metallic SrRuO3 and semiconducting Nb doped SrTiO3 (Nb:STO) the terminating surface of the substrate plays a crucial role in determining the electronic transport across it. Interestingly this is achieved by engineering a monolayer of a charge-neutral SrO layer across the Schottky interface and not by the insertion of charged layers at the interface, as has been demonstrated earlier. These changes in the energy-band line-up across a symmetric interface indicate the presence of different polar characters at the SrO and TiO2 terminations of the substrate. Owing to the presence of the same AO layer (SrO) in both SrRuO3 and Nb:STO, we propose an intermixing of Ru and Ti ions across the interface for the SrO terminated Nb:STO substrate. First-principles density functional theory calculations on these systems conform with our experimental findings, and indicate a resultant shift in the interfacial atomic plane stacking of SrRuO3 at the intermixed interface, leading to a modification of the electrostatic potential at the interface. The interdependence between the interfacial band alignment to the local atomic plane displacement across an intrinsically nonpolar oxide heterointerface is a key mechanism in realizing novel electronic properties in oxide based devices. [ABSTRACT FROM AUTHOR]

Winter rye (Secale cereale L.) is used as a cover crop because of the weed suppression potential of its mulch. To gain insight into the more effective use of rye as a cover crop we assessed changes in benzoxazinone (BX) levels in rye shoot tissue over the growing season. Four rye varieties were planted in the fall and samples harvested at intervals the following spring. Two different measures of phytotoxic compound content were taken. Seed germination bioassays were used as an estimate of total phytotoxic potential. Dilutions of shoot extracts were tested using two indicator species to compare the relative toxicity of tissue. In addition, BX (DIBOA, DIBOA-glycoside, and BOA) levels were directly determined using gas chromatography. Results showed that rye tissue harvested in March was the most toxic to indicator species, with toxicity decreasing thereafter. Likewise the BX concentration in rye shoot tissue increased early in the season and then decreased over time. Thus, phytotoxicity measured by bioassay and BX levels measured by GC have a similar but not identical temporal profile. The observed decrease in phytotoxic potential and plant BX levels in rye later in the season appears to correlate with the transition from vegetative to reproductive growth. [ABSTRACT FROM AUTHOR]

We report large (>10%) magnetization modulation by ferroelectric polarization reversal in the ferroelectric-ferromagnetic BaTiO3/La0.67Sr0.33MnO3 (BTO/LSMO) heterostructures. We find that the electrically induced change in magnetization is limited to the BTO/LSMO interface but extends about 3 nm deep into the LSMO layer-far beyond the expected screening length of metallic LSMO. It is suggested that this effect is due to a metal-insulator transition occurring at the BTO/LSMO interface as a result of electrostatic doping. [ABSTRACT FROM AUTHOR]

Utilization of the switchable spontaneous polarization of ferroelectric materials offers a promising avenue for the future of nanoelectronic memories and logic devices provided that nanoscale metal-ferroelectric-metal heterostructures can be engineered to maintain a bi-stable polarization switchable by an applied electric field. The most chalJenging aspect of this approach is to overcome the deleterious interface effects which tend to render ferroelectric polarization either unstable or unswitchable and which become ever more important as ferroelectric materials are produced thinner and thinner. Here we use first-principles density functional calculations and phenomenological modeling to demonstrate that a Ba0/Ru02 interface termination sequence in SrRu03/BaTi03/ SrRu03 epitaxial heterostructures grown on SrTi03 can lead to a nonswitchable polarization state for thin BaTi03 films due to a fixed interface dipole. The unfavorable interface dipole at the Ba0/Ru02 interface leads to a strong preference for one polarization state and, in thin film structures, leads to instability of the second state below a certain critical thickness, thereby making the polarization unswitchable. We analyze the contribution of this interface dipole to the energetic stability of these heterostructures. Furthermore, we propose and demonstrate that this unfavorable interface dipole effect can be alleviated by deposition of a thin layer of SrTi03 at the Ba0/Ru02 terminated interface. Our first-principles and phenomenological modeling predict that the associated change of the interface termination sequence to Sr0/Ti02 on both sides of the heterostructure leads to a restoration of hi-stability with a smaller critical thickness, along with an enhancement of the barrier for polarization reversal. These results demonstrate that interface engineering is a viable approach to enhance ferroelectric properties at the nanoscale. [ABSTRACT FROM AUTHOR]

The relatively low magnetocrystalline anisotropy (MCA) in strongly correlated manganites (La,Sr)MnO3 has been a major hurdle for implementing them in spintronic applications. Here we report an unusual, giant enhancement of in-plane MCA in 6 nm La0.67Sr0.33MnO3 (LSMO) films grown on (001) SrTiO3 substrates when the top 2 nm is patterned into periodic stripes of 100 or 200 nm width. Planar Hall effect measurements reveal an emergent uniaxial anisotropy superimposed on one of the original biaxial easy axes for unpatterned LSMO along 〈110〉 directions, with a 50-fold enhanced anisotropy energy density of 5.6?106 erg/cm³ within the nanostripes, comparable to the value for cobalt. The magnitude and direction of the uniaxial anisotropy exclude shape anisotropy and the step edge effect as its origin. High resolution transmission electron microscopy studies reveal a nonequilibrium strain distribution and drastic suppression in the c-axis lattice constant within the nanostructures, which is the driving mechanism for the enhanced uniaxial MCA, as suggested by first-principles density functional calculations. [ABSTRACT FROM AUTHOR]