相关论文: First-principles modeling of electrostatically dop…

Metallic LaAlO$_3$/SrTiO$_3$ (LAO/STO) interfaces attract enormous attention, but the relationship between the electron mobility and the sheet electron density, $n_s$, is poorly understood. Here we derive a simple expression for the…

CsSnI3 is a promising eco-friendly solution for energy harvesting technologies. It exists at room temperature in either a black perovskite polymorph or a yellow 1D double-chain, which irreversibly deteriorates in the air. In this work, we…

A shell model for ferroelectric perovskites fitted to results of first-principles density functional theory (DFT) calculations is strongly affected by approximations made in the exchange-correlation functional within DFT, and in general not…

We studied LaAlO3/SrTiO3 interfaces for varying LaAlO3 thickness by core-level photoemission spectroscopy. In Ti 2p spectra for conducting "n-type" interfaces, Ti3+ signals appeared, which were absent for insulating "p-type" interfaces. The…

Barium titanate-based perovskites are important candidates for lead-free dielectric and electromechanical technologies. In Zr-substituted BaTiO$_3$ (BZT), functional behavior is usually discussed in terms of the average Zr concentration,…

Mastery of order-disorder processes in highly non-equilibrium nanostructured oxides has significant implications for the development of emerging energy technologies. However, we are presently limited in our ability to quantify and harness…

Using the full-potential linearized-augmented-plane-wave (FLAPW) method, we have analyzed systematically the trends in the structural and electronic properties of the 3d and 4d transition-metal oxides SrMO_3 (M = Ti, V, Zr and Nb). The…

In order to investigate the interface termination dependence of perovskite band alignments, we have studied the Schottky barrier height at La$_{0.7}$Sr$_{0.3}$MnO$_3$/Nb:SrTiO$_3$ (001) heterointerfaces. As the Nb:SrTiO$_3$ semiconductor…

Perovskite oxide interfaces have attracted tremendous research interest for their fundamental physics and promising all-oxide electronics applications. Here, based on first-principles calculations, we propose a novel surface La interstitial…

The effects of atomic-scale disorder and charge (de)localization holds significant importance,and they provide essential insights in unravelling the role that strong and weak correlations play in condensed matter systems.For perovskite…

Two main approaches in particle-based simulations for modeling a charged surface are using explicit, discrete charges and continuum, uniform charges. It is well-known that these two approaches could lead to substantially distinct ionic…

An effective Hamiltonian for the ferroelectric transition in $PbTiO_3$ is constructed from first-principles density-functional-theory total-energy and linear-response calculations through the use of a localized, symmetrized basis set of…

We study the polarization induced via spin-orbit interaction by a magnetic cycloidal order in orthorhombic TbMnO3 using first-principle methods. The case of magnetic spiral lying in the b-c plane is analyzed, in which the pure electronic…

Starting from the multiorbital Hubbard model for the t2g-bands of RTiO3 (R= Y, Gd, Sm, and La), where all parameters have been derived from the first-principles calculations, we construct an effective superexchange (SE) spin model, by…

The recent observation of a ferroelectric-like structural transition in metallic LiOsO$_3$ has generated a flurry of interest in the properties of polar metals. Such materials are thought to be rare because free electrons screen out the…

First principles calculations are used to investigate the effects of epitaxial strain on the structure of the perovskite oxide CaTiO$_3$, with particular focus on the stabilization of a ferroelectric phase related to a polar instability…

Phoretic colloids self-propel thanks to surface flows generated in response to surface gradients (thermal, electrical, or chemical), that are self-induced and/or generated by other particles. Here we present a scalable and versatile…

When insulator LaAlO3 is grown by epitaxy onto a TiO2-terminated {100} surface of insulator SrTiO3, the resulting system has a metallic character. This phenomenon has been associated with an electrostatic frustration at the interface, as…

The question whether excess electrons in SrTiO3 form free or trapped carriers is a crucial aspect for the electronic properties of this important material. This fundamental ambiguity prevents a consistent interpretation of the puzzling…

Continuum solvation methods can provide an accurate and inexpensive embedding of quantum simulations in liquid or complex dielectric environments. Notwithstanding a long history and manifold applications to isolated systems in open boundary…