相关论文: Anion-order driven polar interfaces at LaTiO$_2$N …

One prominent structural feature of ionic liquids near surfaces is formation of alternating layers of anions and cations. However, how this layering responds to applied potential is poorly understood. We focus on the structure of…

We investigate energetically favorable structures of ABO$_2$N oxynitrides as functions of pressure and strain via swarm-intelligence-based structure prediction methods, DFT lattice dynamics and first-principles molecular dynamics. We…

Recent discovery of HfO2-based and nitride-based ferroelectrics that are compatible to the semiconductor manufacturing process have revitalized the field of ferroelectric-based nanoelectronics. Guided by a simple design principle of charge…

Possible ferromagnetism induced in otherwise non-magnetic materials has been motivating intense research in complex oxide heterostructures. Here we show that a confined magnetism is realized at the interface between SrTiO3 and two…

Recent works suggest that the surface chemistry, in particular, the presence of oxygen vacancies can affect the polarization in a ferroelectric material. This should, in turn, influence the domain ordering driven by the need to screen the…

We propose a method of controlling the metal-insulator transition of one perovskite material at its interface with a another ferroelectric material based on first principle calculations. The operating principle is that the rotation of…

Understanding the nature of the interface between a biomaterial implant and the biological fluid is an essential step towards creating improved implant materials. This study examined a diamond-like carbon coating biomaterial, the surface…

Nanoscale electrostatic control of oxide interfaces enables physical phenomena and exotic functionalities beyond the realm of the bulk material. In technologically-relevant ferroelectric thin films, the interface-mediated polarization…

We use density functional theory calculations to show that the LaAlO3|SrTiO3 interface between insulating perovskite oxides is borderline in satisfying the Stoner criterion for itinerant ferromagnetism and explore other oxide combinations…

With the example of LaInO$_{3}$/BaSnO$_3$, we demonstrate how both density and distribution of a two-dimensional electron gas (2DEG) formed at the interface between these perovskite oxides, can be efficiently controlled by a ferroelectric…

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…

Rich functionalities of transition-metal oxides and their interfaces bear an enormous technological potential. Its realization in practical devices requires, however, a significant improvement of yet relatively low electron mobility in…

Two-dimensional election gases (2DEG), arising due to quantum confinement at interfaces between transparent conducting oxides, have received tremendous attention in view of electronic applications. The challenge is to find a material system…

We address the fundamental issue of growth of perovskite ultra-thin films under the condition of a strong polar mismatch at the heterointerface exemplified by the growth of a correlated metal LaNiO$_3$ on the band insulator SrTiO$_3$ along…

We study the chemical nature of the bonding of an oxide layer to the parent metal. In order to disentangle chemical effects from strain/misfit, Ti(10$\bar{1}$0)/TiO$_{2}$(100) interface has been chosen. We use the density functional…

Depositing disordered Al on top of SrTiO$_3$ is a cheap and easy way to create a two-dimensional electron system in the SrTiO$_3$ surface layers. To facilitate future device applications we passivate the heterostructure by a disordered…

Interfacial polar molecules feature a strongly anisotropic response to applied electric field, favoring dipole orientations parallel to the interface. In water, in particular, this effect combines with generic orientational preferences…

Superconductivity has recently been observed in Sr-doped NdNiO2 films grown on SrTiO3. Whether it is caused by or related to the interface remains an open question. To address this issue, we use density functional theory calculation and…

High-temperature superconductivity in bilayer nickelate La$_3$Ni$_2$O$_7$ under pressure has attracted significant interest in condensed matter physics. While early samples exhibited limited superconducting volume fractions, Pr substitution…

In complex transition metal oxide heterostructures of physically dissimilar perovskite compounds, interface phenomena can lead to novel physical properties not observed in either of their constituents. This remarkable feature opens new…