相关论文: Band alignment at metal/ferroelectric interfaces: …

While tremendous success has been achieved to date in creating both single phase and composite magnetoelectric materials, the quintessential electric-field control of magnetism remains elusive. In this work, we demonstrate a linear…

We develop an accurate nanoelectronic modeling approach for realistic three-dimensional topological insulator nanostructures and investigate their low-energy surface-state spectrum. Starting from the commonly considered four-band…

The interplay between symmetry and topology leads to a rich variety of electronic topological phases, protecting states such as the topological insulators and Dirac semimetals. Previous results, like the Fu-Kane parity criterion for…

Understanding the nature of the interaction at the graphene/metal interfaces is the basis for graphene-based electron- and spin-transport devices. Here we investigate the hybridization between graphene- and metal-derived electronic states…

The existence of ferroelectricity in {$\mathrm{BiMnO}_3$} has been a long-standing question for both experimentalists and theorists. In addition to a highly distorted bulk structure, the ionic crystal planes cause a large roughness in thin…

A theory of heterostructures comprised of LaTiO$_3$ (a Mott insulator) and SrTiO$_3$ (a band insulator) is presented. The band structure of the Ti $d$% -electrons is treated with a nearest neighbor tight-binding approximation; the electric…

The behaviour of the cross-sectional polarization field is explored for thin nanowires of barium titanate from first-principles calculations. Topological defects of different winding numbers have been obtained, beyond the known textures in…

We propose that one of the best grounds for the materials design from the viewpoint of {\it electron correlation} such as ferromagnetism, superconductivity is the atomically controlled nanostructures and heterointerfaces, as theoretically…

Topological insulators have emerged as a major topic of condensed matter physics research with several novel applications proposed. Although there are now a number of established experimental examples of materials in this class, all of them…

Ab initio electronic structure studies of prototypical polar interfaces of wurtzite III-V nitrides show that large uniform electric fields exist in epitaxial nitride overlayers, due to the discontinuity across the interface of the…

The aim of this Chapter is to provide an account of recent advances in the first-principles modeling of ferroelectric oxide nanostructures. Starting from a microscopic description of ferroelectricity in bulk materials and considering then,…

Ferroelectricity, a hallmark of spontaneous inversion-symmetry breaking, has been a central concept in condensed matter physics and functional materials research, yet recent discoveries are revealing that switchable polarization can emerge…

Density functional theory paired with a first order many-body perturbation theory correction is applied to determine formation energies and charge transition energies for point defects in bulk In_0.53Ga_0.47As and for models of the…

We report a first-principles study of (BaTiO${_3}$)$_m$/(BaO)$_n$ superlattices for a wide range of periodicities $m/n$. We show that such a system develops a polar zone-center instability for sufficiently large \textit{m}/\textit{n} ratio,…

LiOsO$_3$ has been recently identified as the first unambiguous "ferroelectric metal", experimentally realizing a prediction from 1965 by Anderson and Blount. In this work, we investigate the metallic state in LiOsO$_3$ by means of infrared…

The emerging interest in two-dimensional electron gases (2DEGs), formed at interfaces between two insulating oxide perovskites poses crucial fundamental question in view of future electronic devices. In the framework of density-functional…

We present an ab initio study of the (001) interfaces between two insulating perovskites, the polar LaAlO3 and the nonpolar SrTiO3. We observe an insulating-to-metallic transition above a critical LaAlO3 thickness. We explain that the high…

By treating the electron-ion interaction as perturbation in the first-principles Hamiltonian, we have calculated the density response functions of a fluid alkali metal to find an interesting charge instability due to anomalous electronic…

The two-dimensional electron gas at the LaTiO3/SrTiO3 or LaAlO3/SrTiO3 oxide interfaces becomes superconducting when the carrier density is tuned by gating. The measured resistance and superfluid density reveal an inhomogeneous…

The wealth of complex polar topologies recently found in nanoscale ferroelectrics result from a delicate balance between the materials intrinsic tendency to develop a homogeneous polarization and the electric and mechanic boundary…