Related papers: Interface Electronic Structure in a Metal/Ferroele…
The structure and dynamical properties of the Fe$_3$Si/GaAs(001) interface are investigated by density functional theory and nuclear inelastic scattering measurements. The stability of four different atomic configurations of the…
Using first-principles calculations, we estimated the impact of large applied electric E fields on the structural, dielectric, and ferroelectric properties of typical ferroelectrics. At large fields, the structural parameters change…
Ferroelectric materials are characterized by degenerate ground states with multiple polarization directions. In a ferroelectric capacitor this should manifest as equally favourable up and down polarization states. However, this ideal…
We probe the local magnetic properties of interfaces between the insulating ferromagnet EuS and the topological insulator Bi$_2$Se$_3$ using low energy muon spin rotation (LE-$\mu$SR). We compare these to the interface between EuS and the…
In this paper, density functional theory calculations are used to explore the electronic and atomic reconstruction at interfaces between III-III/I-V oxides. In particular, at these interfaces, two dimensional electron gases (2DEGs) with…
First-principles calculations were performed to investigate the ferroelectric properties of barium titanate and bismuth ferrite, as well as phonon dispersion of BaTiO3, using density functional theory and density functional perturbation…
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…
First-principles calculations demonstrate the evolution of the band alignment at La0.7A0.3MnO3|La1-xAx|TiO2|SrTiO3(001) heterointerfaces, where A = Ca, Sr, or Ba, as the interfacial A-site composition, La1-Ax, is varied from x = 0.5 to x =…
Built-in electric fields across heterojunctions between semiconducting materials underpin the functionality of modern device technologies. Heterojunctions between semiconductors and epitaxially grown crystalline oxides provide a rich…
Heterostructures increasingly attracted attention over the past several years to enable various optoelectronic and photonic applications. In this work, atomically thin interfaces of Ir/Al2O3 heterostructures compatible with…
The emerging material class of complex-oxides, where manipulation of physical properties lead to new functionalities at their heterointerfaces, is expected to open new frontiers in Spintronics. For example, SrRuO_3 is a promising material…
Co/BaTiO$_3$(001) is one of the most interesting multiferroic heterostructures as it combines different ferroic phases, setting this way the fundamentals for innovative technical applications. Various theoretical approaches have been…
The electronic structures of the Heusler type compounds Fe$_{3-x}V$_x$Si in the concentration range between x = 0 and x = 1 have been probed by photoemission spectroscopy (PES). The observed shift of Si 2p core- level and the main valence…
Atomic-scale understanding of HfO2 ferroelectricity is important to help address many challenges in developing reliable and high-performance ferroelectric HfO2 (fe-HfO2) based devices. Though investigated from different angles, a factor…
The temperature dependence of the electrical resistivity of the heterostructures consisting of single crystalline LaMnO$_3$ samples with different crystallographic orientations covered by the epitaxial ferroelectric…
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…
Based on recent advances in first-principles theory, we develop a general model of the band offset at metal/ferroelectric interfaces. We show that, depending on the polarization of the film, a pathological regime might occur where the…
The electrical performance of a tunnel field-effect transistor depends critically on the band offset at their semiconductor heterojunction interface. Historically, it has been difficult to experimentally determine how the electronic bands…
We report on a systematic study of a number of structurally identical but chemically distinct transition metal oxides in order to determine how the material-specific properties such as the composition and the strain affect the properties at…
The interplay among structural, electronic, and magnetic properties of Fe adatoms on the surface of two-dimensional ferroelectric {\alpha}-In$_2$Se$_3$ is investigated using first-principles electronic structure calculations, with a focus…