In the fabrication and processing of silicene monolayers, structural defects are almost inevitable. Using ab initio calculations, we systemically investigated the structures, formation energies, migration behaviors and electronic/magnetic properties of typical point defects in silicene, including the Stone-Wales (SW) defect, single and double vacancies (SVs and DVs), and adatoms. We found that SW can be effectively recovered by thermal annealing. SVs have much higher mobility than DVs and two SVs are very likely to coalesce into one DV to lower the energy. Existence of SW and DVs may induce small gaps in silicene, while the SV defect may transform semimetallic silicene into metallic. Adatoms are unexpectedly stable and can affect the electronic properties of silicene dramatically. Especially, Si adatoms as self-dopants in silicene sheets can induce long-range spin polarization as well as a remarkable band gap, thus achieving an all-silicon magnetic semiconductor. The present theoretical results provide valuable insights into identification of these defects in experiments and understanding their effects on the physical properties of silicene.

We predict that the magnetization direction of a ferromagnet can be reversed by the spin-transfer torque accompanying spin-polarized thermoelectric heat currents. We illustrate the concept by applying a finiteelement theory of thermoelectric transport in disordered magnetoelectronic circuits and devices to metallic spin valves. When thermalization is not complete, a spin heat accumulation vector is found in the normal-metal spacer, i.e., a directional imbalance in the temperature of majority and minority spins.

We report that CaMn7O12 is a new magnetic multiferroic material. The appearance of a ferroelectric polarization coinciding with the magnetic phase transition (∼ 90 K) suggests the presence of ferroelectricity induced by magnetism, further confirmed by its strong magnetoelectric response. With respect to other known magnetic multiferroics, CaMn7O12 displays attractive multiferroic properties, such as a high ferroelectric critical temperature and large polarization. More importantly, these results open a new avenue to search for magnetic multiferroics in the catalogue of doped oxides.

We model and evaluate the Peltier and Seebeck effects in magnetic multilayer nanostructures by a finiteelement theory of thermoelectric properties. We present analytical expressions for the thermopower and the current-induced temperature changes due to Peltier cooling/heating. The thermopower of a magnetic element is in general spin polarized, leading to spin-heat coupling effects. Thermoelectric effects in spin valves depend on the relative alignment of the magnetization directions and are sensitive to spin-flip scattering as well as inelastic collisions in the normal-metal spacer.

The observation of a high-mobility two-dimensional electron gas between two insulating complex oxides, especially LaAlO3/SrTiO3, has enhanced the potential of oxides for electronics. The occurrence of this conductivity is believed to be driven by polarization discontinuity, leading to an electronic reconstruction. In this scenario, the crystal orientation has an important role and no conductivity would be expected, for example, for the interface between LaAlO3 and (110)-oriented SrTiO3, which should not have a polarization discontinuity. Here we report the observation of unexpected conductivity at the LaAlO3/SrTiO3 interface prepared on (110)-oriented SrTiO3, with a LaAlO3-layer thickness-dependent metal-insulator transition. Density functional theory calculation reveals that electronic reconstruction, and thus conductivity, is still possible at this (110) interface by considering the energetically favourable (110) interface structure, that is, buckled TiO2/LaO, in which the polarization discontinuity is still present. The conductivity was further found to be strongly anisotropic along the different crystallographic directions with potential for anisotropic superconductivity and magnetism, leading to possible new physics and applications.

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Modulation of A‐site defects is crucial to the redox reactions on ABO3 perovskites for both clean air application and electrochemical energy storage. Herein we report a scalable one‐pot strategy for in situ regulation of La vacancies (VLa) in LaMnO3.15 by simply introducing urea in the traditional citrate process, and further reveal the fundamental relationship between VLa creation and surface lattice oxygen (Olatt) activation. The underlying mechanism is shortened Mn−O bonds, decreased orbital ordering, promoted MnO6 bending vibration and weakened Jahn–Teller distortion, ultimately realizing enhanced Mn‐3d and O‐2p orbital hybridization. The LaMnO3.15 with optimized VLa exhibits order of magnitude increase in toluene oxidation and ca. 0.05 V versus RHE (reversible hydrogen electrode) increase of half‐wave potential in oxygen reduction reaction (ORR). The reported strategy can benefit the development of novel defect‐meditated perovskites in both heterocatalysis and electrocatalysis.