相关论文: Band alignment at metal/ferroelectric interfaces: …
Interfaces can differ from their parent compounds in terms of charge, spin, and orbital orders and are fertile ground for emergent phenomena, strongly correlated physics, and device applications. Here, we discover that ferroelectric order…
We demonstrate that the frozen-ion contribution to the flexoelectric coefficient is given solely in terms of the sum of third moments of the charge density distortions induced by atomic displacements, even for ferroelectric or piezoelectric…
Using a combination of vertical transport measurements across and lateral transport measurements along the LaAlO$_{3}$/SrTiO$_{3}$ heterointerface, we demonstrate that significant potential barrier lowering and band bending are the cause of…
We have studied the structural phase transition of multiferroic YMnO$_3$ from first principles. Using group-theoretical analysis and first-principles density functional calculations of the total energy and phonons, we perform a systematic…
Going down to the limit of ultrathin films holds promise for a new generation of devices such as ferroelectric tunnel junctions or resistive memories. However, these length scales also make the devices sensitive to parasitic effects related…
Modeling semicoherent metal-metal interfaces has so far been performed using atomistic simulations based on semiempirical interatomic potentials. We demonstrate through more precise ab-initio calculations that key conclusions drawn from…
We report a study on the interface between polar high-k materials and the Si(001)-(2X1) reconstructed surface with LaAlO3 taken as a prototype material. The construction of the interface is based on the prior growth of metal lines followed…
We elucidate the flexoelectricity of materials in the high strain gradient regime, of which the underlying mechanism is less understood. By using the generalized Bloch theorem, we uncover a strong flexoelectric-like effect in bent thinfilms…
We investigate the electronic properties of the LaAlO3/SrTiO3 interface using density functional theory. In contrast to previous studies, which relied on (semi-)local functionals and the GGA+U method, we here use a recently developed hybrid…
Pitting corrosion is a much-studied and technologically relevant subject. However, the fundamental mechanisms responsible for the breakdown of the passivating oxide layer are still subjects of debate. Chloride anions are known to accelerate…
First-principles calculations based on density-functional theory in the pseudo-potential approach have been performed for the total energy, crystal structure and cell polarization for SrTaO$_2$N/SrTiO$_3$ heterostructures. Different…
Density functional theory applied to a simple ionic material, MgO, is used as a model system to clarify several aspects of electronic driven mechanism to compensate for the diverging electrostatic potential in the polar structures. We…
The magnetic arrangement in the vicinity of the interface between a ferromagnet and an antiferromagnet is investigated, in particular its dependence on the exchange couplings and the temperature. Applying a Heisenberg model, both sc(001)…
The physics of oxide superlattices is considered for pristine (001) multilayers of the band insulators LaAlO3 and SrTiO3 with alternating p and n interfaces. First principles results and a model of capacitor plates offer a simple paradigm…
A computational method to obtain optical conductivities from first principles is presented. It exploits a relation between the conductivity and the complex dielectric function, which is constructed from the full electronic band structure…
We theoretically study magnetoelectric effects in a heterostructure of a generic band insulator and a ferromagnet. In contrast to the kinetic magnetoelectric effect in metals, referred to as the Edelstein effect or the inverse spin galvanic…
The integration of ferroelectric and topological materials offers a promising avenue for advancing the development of quantum material devices. In this work, we explore the strong coupling between topological states and ferroelectricity in…
All known proper ferroelectrics are unable to polarize normal to a surface or interface if the resulting depolarization field is unscreened, but there is no fundamental principle that enforces this behavior. In this work, we introduce…
The (001) surfaces of polar perovskites BaTiO$_3$ and PbTiO$_3$ have been studied from first principles at T=0 K. For both cases of polarization, the most stable TiO-terminated interfaces show intrinsic ferroelectricity. In the topmost…
Couplings between ferroelectric and magnetic orders offer promising routes toward low-dissipation electronics. However, such couplings are notably rare, largely due to the poor compatibility between insulating band structures and…