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Intriguingly, conducting perovskite interfaces between ordinary band insulators are widely explored, whereas similar interfaces with Mott insulators are still not quite understood. Here, we address the (001), (110), and (111) interfaces between the LaTiO_{3} Mott, and large band gap KTaO_{3} insulators. Based on first-principles calculations, we reveal a mechanism of interfacial conductivity, which is distinct from a formerly studied one applicable to interfaces between polar wideband insulators. Here, the key factor causing conductivity is the matching of oxygen octahedra tilting in KTaO_{3} and LaTiO_{3} which, due to a small gap in the LaTiO_{3} results in its sensitivity to the crystal structure, yields metallization of its overlayer and following charge transfer from Ti to Ta. Our findings, also applicable to other Mott insulators interfaces, shed light on the emergence of conductivity observed in LaTiO_{3}/KTaO_{3} (110) where the "polar" arguments are not applicable and on the emergence of superconductivity in these structures.

Chiral materials are an ideal playground for exploring the relation between symmetry, relativistic effects and electronic transport. For instance, chiral organic molecules have been intensively studied to electrically generate spin-polarized currents in the last decade, but their poor electronic conductivity limits their potential for applications. Conversely, chiral inorganic materials such as tellurium have excellent electrical conductivity, but their potential for enabling the electrical control of spin polarization in devices remains unclear. Here, we demonstrate the all-electrical generation, manipulation and detection of spin polarization in chiral single-crystalline tellurium nanowires. By recording a large (up to 7%) and chirality-dependent unidirectional magnetoresistance, we show that the orientation of the electrically generated spin polarization is determined by the nanowire handedness and uniquely follows the current direction, while its magnitude can be manipulated by an electrostatic gate. Our results pave the way for the development of magnet-free chirality-based spintronic devices., (© 2022. The Author(s), under exclusive licence to Springer Nature Limited.)

Quantum confinement leads to the emergence of several magnon modes in ultrathin layered magnetic structures. We probe the lifetime of these quantum confined modes in a model system composed of three atomic layers of Co grown on different surfaces. We demonstrate that the quantum confined magnons exhibit nonlinear decay rates, which strongly depend on the mode number, in sharp contrast to what is assumed in the classical dynamics. Combining the experimental results with those of linear-response density-functional calculations we provide a quantitative explanation for this nonlinear damping effect. The results provide new insights into the decay mechanism of spin excitations in ultrathin films and multilayers and pave the way for tuning the dynamical properties of such structures.

Complex oxides show extreme sensitivity to structural distortions and defects, and the intricate balance of competing interactions which emerge at atomically defined interfaces may give rise to unexpected physics. In the interfaces of non-magnetic complex oxides, one of the most intriguing properties is the emergence of magnetism which is sensitive to chemical defects. Particularly, it is unclear which defects are responsible for the emergent magnetic interfaces. Here, we show direct and clear experimental evidence, supported by theoretical explanation, that the B-site cation stoichiometry is crucial for the creation and control of magnetism at the interface between non-magnetic ABO 3 -perovskite oxides, LaAlO 3 and SrTiO 3 . We find that consecutive defect formation, driven by atomic charge compensation, establishes the formation of robust perpendicular magnetic moments at the interface. Our observations propose a route to tune these emerging magnetoelectric structures, which are strongly coupled at the polar-nonpolar complex oxide interfaces.

A surge in interest of oxide-based materials is testimony for their potential utility in a wide array of device applications and offers a fascinating landscape for tuning the functional properties through a variety of physical and chemical parameters. In particular, selective electronic/defect doping has been demonstrated to be vital in tailoring novel functionalities, not existing in the bulk host oxides. Here, an extraordinary interstitial doping effect is demonstrated centered around a light element, boron (B). The host matrix is a novel composite system, made from discrete bulk LaAlO 3 :LaBO 3 compounds. The findings show a spontaneous ordering of the interstitial B cations within the host LaAlO 3 lattices, and subsequent spin-polarized charge injection into the neighboring cations. This leads to a series of remarkable cation-dominated electrical switching and high-temperature ferromagnetism. Hence, the induced interstitial doping serves to transform a nonmagnetic insulating bulk oxide into a ferromagnetic ionic-electronic conductor. This unique interstitial B doping effect upon its control is proposed to be as a general route for extracting/modifying multifunctional properties in bulk oxides utilized in energy and spin-based applications., (© 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.)

A conducting 2D electron gas (2DEG) is formed at the interface between epitaxial LaFeO 3 layers >3 unit cells thick and the surface of SrTiO 3 single crystals. The 2DEG is exquisitely sensitive to cation intermixing and oxygen nonstoichiometry. It is shown that the latter thus allows the controllable formation of the 2DEG via ionic liquid gating, thereby forming a nonvolatile switch., (© 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.)

We present a first-principles study of electronic and magnetic properties of thin Co films on a BaTiO3(0 0 1) single crystal. The crystalline structure of 1-3 monolayer thick Co films was determined and served as input for calculations of the electronic and magnetic properties of the films. The estimation of exchange constants indicates that the Co films are ferromagnetic with a high critical temperature, which depends on the film thickness and the interface geometry. In addition, we calculated x-ray absorption spectra, related magnetic circular dichroism (XMCD) and linear dichroism (XLD) of the Co L 2, 3 edges as a function of Co film thickness and ferroelectric polarization of BaTiO3. We found characteristic features, which depend strongly on the magnetic properties and the structure of the film. While there is only a weak dependence of XMCD spectra on the ferroelectric polarization, the XLD of the films is much more sensitive to the polarization switching, which could possibly be observed experimentally.

Using surface x-ray diffraction in combination with ab initio calculations, we demonstrate that the atomic structure of ultrathin BaTiO3 (BTO) films grown on Me(001) surfaces (Me=Fe, Pd, Pt) depends on subtle modifications of the interface chemical composition. A complete reversal of the surface termination from a BaO- [BTO on Fe(001)] to a TiO2-terminated film [BTO on Pt(001)] is observed which goes in parallel with the adsorption of submonolayer amounts of oxygen at metal hollow sites of the interface. Our results may suggest a new route to an overall control of both the surface and the interface geometry in BaTiO3/metal contacts.

The effect of electron-impurity scattering on momentum and spin relaxation times in graphene is studied by means of relativistic ab initio calculations. Assuming carbon and silicon adatoms as natural impurities in graphene, we are able to simulate fast spin relaxation observed experimentally. We investigate the dependence of the relaxation times on the impurity position and demonstrate that C or Si adatoms act as real-space spin hot spots inducing spin-flip rates about 5 orders of magnitude larger than those of in-plane impurities. This fact confirms the hypothesis that the adatom-induced spin-orbit coupling leads to fast spin relaxation in graphene.

First-principles and model calculations show that the Dirac surface state of the topological insulator Bi(2)Te(3) survives upon moderate Mn doping of the surface layers but can lose its topological character as a function of magnetization direction. The dispersion depends considerably on the direction of the Mn magnetization: for perpendicular magnetization, a gap of 16 meV opens up at the Dirac point; for in-plane magnetization, a tiny gap can be opened or closed in dependence on the magnetization azimuth. The ground state is ferromagnetic, with a critical temperature of 12 K. The results provide a path towards a magnetic control of the topological character of the Dirac surface state and its consequences to spin-dependent transport properties.

Using surface x-ray diffraction and ab initio calculations we present a model of the BaTiO3(001)-(2×1) surface structure, which has not been considered so far. While the crystal is terminated by two TiO2 layers similarly to SrTiO3(001)-(2×1), we find that one out of two surface layer Ti-atoms resides in a tetragonal pyramidal oxygen environment. This peculiar geometry leads to a metallic and magnetic surface involving local magnetic moments up to 2μ(B) in magnitude located at surface Ti and O atoms. Our results are important for the understanding of the intrinsic surface metallicity of insulating oxides in general.

Topological insulators are characterized by the presence of spin-momentum-locked surface states with Dirac points that span the fundamental bulk band gap. We show by first-principles calculations that the surface state of the insulator Bi2Te3 survives upon moderate Mn doping of the surface layers. The spin texture of both undoped and Mn-doped Bi2Te3 is much more complicated than commonly believed, showing layer-dependent spin reversal and spin vortices.

Using scanning tunneling microscopy experiments in combination with first-principles calculations we have studied the geometric structure of the compressed c(7sqrt(2) × sqrt(2)) antiphase domain structure of CO on Cu(001). We find direct evidence for structural relaxations involving an inhomogeneous CO environment characterized by molecular tilting, bending, and nonterminal sites. Our analysis solves the long-standing problem of the adsorption structure of the compressed phase and is important for understanding the physical properties of this fundamental adsorption system.

We present an experimental and theoretical study of the geometric structure of ultrathin BaTiO(3) films grown on Fe(001). Surface x-ray diffraction reveals that the films are terminated by a BaO layer, while the TiO(2) layer is next to the top Fe layer. Cations in termination layers have incomplete oxygen shells inducing strong vertical relaxations. Onset of polarization is observed at a minimum thickness of two unit cells. Our findings are supported by first-principles calculations providing a quantitative insight into the multiferroic properties on the atomic scale., (© 2011 American Physical Society)

The magnetic interlayer coupling in La0.7Sr0.3MnO3/SrRuO3 superlattices was investigated. High quality superlattices with ultrathin La0.7Sr0.3MnO3 and SrRuO3 layers were fabricated by pulsed laser deposition. The superlattices grew coherently with Mn/Ru intermixing restricted to about one interfacial monolayer. Strong antiferromagnetic interlayer coupling depended delicately on magnetocrystalline anisotropy and intermixing at interfaces. Ab initio calculations elucidated that the antiferromagnetic coupling is mediated by the Mn-O-Ru bond. The theoretical calculations allowed for a quantitative correlation between the total magnetic moment of the superlattice and the degree of Mn/Ru intermixing.

Surface x-ray diffraction experiments reveal that, in cobalt-doped ZnO films two to five monolayers thick, Wurtzite-type CoO nanocrystals are coherently embedded within a hexagonal boron-nitride- (h-BN)-type ZnO matrix, supporting the model of a phase separation. First-principles calculations confirm that, in contrast with ZnO, the formation of h-BN-type CoO is unfavorable in the ultrathin film limit. Our results are important for understanding magnetic properties of transition metal-doped semiconductors in general.