相关论文: Band alignment at metal/ferroelectric interfaces: …
The surface charge associated with the spontaneous polarization in ferroelectrics is well known to cause a depolarizing field that can be particularly detrimental in the thin-film geometry desirable for microelectronic devices. Incomplete…
Over the past decade, materials that combine broken inversion symmetry with metallic conductivity have gone from a thought experiment to one of the fastest growing research topics. In 2013, the observation of the first uncontested polar…
We carry out a completely first-principles study of the ferroelectric phase transitions in BaTiO$_3$. Our approach takes advantage of two features of these transitions: the structural changes are small, and only low-energy distortions are…
We calculate the corrections to the conductivity and compressibility of a disordered metal when the mean free path is smaller than the screening length. Such a condition is shown to be realized for low densities and large disorder. Analysis…
Unusual metallic states involving breakdown of the standard Fermi-liquid picture of long-lived quasiparticles in well-defined band states emerge at low temperatures near correlation-driven Mott transitions. Prominent examples are…
The intertwined ferroelectricity and band topology will enable the non-volatile control of the topological states, which is of importance for nanoelectrics with low energy costing and high response speed. Nonetheless, the principle to…
A remarkable consequence of the Hohenberg-Kohn theorem of density functional theory is the existence of an injective map between the electronic density and any observable of the many electron problem in an external potential. In this work,…
A new two-pole approximation, which allows to describe the transition from an insulating state to a metallic one at increase of bandwidth, and also the observable in some compounds transition from a metalic state to an insulating one with…
Materials with reduced dimensions have been shown to host a wide variety of exotic properties and novel quantum states that often defy textbook wisdom1-5. Ferroelectric polarization and metallicity are well-known examples of mutually…
Interfaces between dissimilar materials control the transport of energy in a range of technologies including solar cells (electron transport), batteries (ion transport), and thermoelectrics (heat transport). Advances in computer power and…
Heterogeneous interfaces are central to many energy-related applications in the nanoscale. From the first-principles electronic structure perspective, one of the outstanding problems is accurately and efficiently calculating how the…
Within the broad class of multiferroics (compounds showing a coexistence of magnetism and ferroelectricity), we focus on the subclass of "improper electronic ferroelectrics", i.e. correlated materials where electronic degrees of freedom…
In order to consistently explain controversial experimental results on superconducting states observed by different probes in typical iron-based superconductors, we construct a realistic multi-band $\pm s$-wave pairing model by combining…
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…
In the first-principles bulk-layer model the superlattice structure and polarization are determined by first-principles computation of the bulk responses of the constituents to the electrical and mechanical boundary conditions in an…
Polarons are composite quasiparticles formed by excess charges and the accompanying lattice distortions in solids, and play a critical role in transport, optical, and catalytic properties of semiconductors and insulators. The standard…
Dispersionless (flat) electronic bands are investigated regarding their conductance properties. Due to "caging" of carriers these bands are usually insulating at partial filling, at least on the non-interacting level. Considering the…
Ferroelectric polar displacements have recently been observed in conducting electron-doped BaTiO3. The co-existence of a ferroelectric phase and conductivity opens the door to new functionalities which may provide a unique route for novel…
By means of ab initio calculations within the density functional theory (DFT) electronic and magnetic properties of BaTiO3/LaMnO3 interface were investigated. An impact of ferroelectric overlayer thickness onto the interface properties was…
We study the effects of insulating oxides in their crystalline forms on the energy band structure of monolayer and bilayer graphene using a \textit{first principles} density functional theory based electronic structure method and a local…