相关论文: Band alignment at metal/ferroelectric interfaces: …
Ferroelectric materials are characterized by a spontaneous polar distortion. The behavior of such distortions in the presence of free charge is the key to the physics of metallized ferroelectrics in particular, and of structurally-polar…
We derive from first principles an accurate homogenized description of periodic metamaterials made of magnetodielectric inclusions, highlighting and overcoming relevant limitations of standard homogenization methods. We obtain closed-form…
The local application of mechanical stress in piezoelectric materials gives rise to boundaries across which the electric polarization changes. Polarization charges appear along such polar discontinuities and the ensuing electric fields…
Large electron-electron Coulomb-interactions in correlated systems can lead to a periodic arrangement of localized electrons, the so called "charge-order". The latter is here proposed as a driving force behind ferroelectricity in iron…
In an ultrathin topological insulator (TI) film, a hybridization gap opens in the TI surface states, and the system is expected to become either a trivial insulator or a quantum spin Hall insulator when the chemical potential is within the…
We have studied the electronic structure at the heterointerface between the band insulators LaAlO$_3$ and SrTiO$_3$ using $in situ$ photoemission spectroscopy. Our experimental results clearly reveal the formation of a notched structure on…
Al2O3 is a potential dielectric material for metal-oxide-semiconductor (MOS) devices. Al2O3 films deposited on semiconductors usually exhibit amorphous due to lattice mismatch. Compared to two-dimensional graphene, MoS2 is a typical…
We investigate the electronic, ferroelectric and magnetic properties of KTaO3/PbTiO3 interfaces by using conventional density functional theory (DFT) and advanced DFT such as hybrid functional HSE06. We show that doped holes in valence…
We investigate the low-temperature electrical and thermal transport properties in atomically precise metallic heterostructures involving strongly-correlated electron systems. The model of the Mott-insulator/ band-insulator superlattice was…
We present a first-principles study on the interface between perovskite ferroelectrics (PbTiO3) and conducting magnetic manganites La_{1-x}Sr_xMnO3. We show that by switching the ferroelectric polarization, additional carriers are…
Multiple experiments have observed a sharp transition in the band structure of LaAlO$_3$/SrTiO$_3$ (001) interfaces as a function of applied gate voltage. This Lifshitz transition, between a single occupied band at low electron density and…
The resistivity scaling of metals is a crucial limiting factor for further downscaling of interconnects in nanoelectronic devices that affects signal delay, heat production, and energy consumption. Here, we generalize a commonly considered…
We present a theory of the metal-insulator transition in a disordered two-dimensional electron gas. A quantum critical point, separating the metallic phase which is stabilized by electronic interactions, from the insulating phase where…
First-principles density functional calculations demonstrate that a spin-polarized two-dimensional conducting state can be realized at the interface between two non-magnetic band insulators. The (001) surface of the diamagnetic insulator…
The charge-ordered insulator $\alpha$-(BEDT-TTF)$_2$I$_3$ gradually evolves to a metal when pressure is applied, and at low temperatures the electronic bands form tilted Dirac-like cones. A metallic state with a frequency-independent…
The band alignment of semiconductor-metal interfaces plays a vital role in modern electronics, but remains difficult to predict theoretically and measure experimentally. For interfaces with strong band bending a main difficulty originates…
Interfacial charge transfer in oxide heterostructures gives rise to a rich variety of electronic and magnetic phenomena. Designing heterostructures where one of the thin-film components exhibits a metal-insulator transition opens a…
The origin of nonproportionality in scintillator materials has been a long standing problem for more than four decades. In this manuscript, we show that, with the help of first principle modeling, the parameterization of the…
The possibility of reconciliation between seemingly mutually exclusive properties in one system can not only lead to theoretical breakthroughs but also potential novel applications. The research on the coexistence of two purportedly…
We report first principles LDA calculations of the electronic structure and thermoelectric properties of $\beta $-Zn$_{4}$Sb$_{3}$. The material is found to be a low carrier density metal with a complex Fermi surface topology and…