Related papers: First-principles Modelling of SrTiO3 based Oxides …
In the context of the search for environment-respectful, lead- and bismuth- free chemical compounds for devices such as actuators, SnTiO3 (ST) is investigated from first principles within DFT. Full geometry optimization provides a stable…
Two-dimensional electron systems found at the interface of SrTiO3-based oxide heterostructures often display anisotropic electric transport whose origin is currently under debate. To characterize transport along specific crystallographic…
Thermoelectric materials are opening a promising pathway to address energy conversion issues governed by a competition between thermal and electronic transport. Improving the efficiency is a difficult task, a challenge that requires new…
This review provides a summary of the rich physics expressed within SrTiO$_3$-based heterostructures and nanostructures. The intended audience is researchers who are working in the field of oxides, but also those with different backgrounds…
We report first-principles density-functional pseudopotential calculations on the atomic structures, electronic properties, and band offsets of BaO/BaTiO$_3$ and SrO/SrTiO$_3$ nanosized heterojunctions grown on top of a silicon substrate.…
Transition metal oxides are considered promising thermoelectric materials for harvesting high-temperature waste heat due to their stability, abundance and low toxicity. Despite their typically strong ionic character, they can exhibit…
Oxide interfaces, including the LaAlO3/SrTiO3 interface, have been a subject of intense interest for over a decade due to their rich physics and potential as low dimensional nanoelectronic systems. The field has reached the stage where…
SrTiO3 is an incipient ferroelectric that is believed to exhibit a prototype displacive, soft mode ferroelectric transition when subjected to mechanical stress or alloying. We use high-angle annular dark-field imaging in scanning…
Thermoelectric materials create an electric potential when subject to a temperature gradient and vice versa hence they can be used to harvest waste heat into electricity and in thermal management applications. However, finding highly…
The large variety of complex electronic structure materials and their alloys, offer highly promising directions for improvements in thermoelectric (TE) power factors (PF). Their electronic structure contains rich features, referred to as…
We discuss and present search strategies for finding new thermoelectric compositions based on first principles electronic structure and transport calculations. We illustrate them by application to a search for potential n-type oxide…
High-entropy perovskite thin films, as the prototypical representative of the high-entropy oxides with novel electrical and magnetic features, have recently attracted great attention. Here, we reported the electronic structure and charge…
Transport measurements on the two dimensional electron system in Al2O3 SrTiO3 heterostructures indicate significant noncrystalline anisotropic behavior below T = 30 K. Lattice dislocations in SrTiO3 and interfacial steps are suggested to be…
In an effort to extend the reach of current ab initio calculations to simulations requiring millions of configurations for complex systems such as heterostructures, we have parameterized the third-generation Charge Optimized Many-Body…
Nanostructured composites and nanowire arrays of traditional thermoelectrics like Bi, Bi(1-x)Sb(x) and Bi(2)Te(3) have metallic Rashba surface spin-orbit bands featuring high mobilities rivaling that of the bulk for which topological…
On the basis of detailed ab initio studies the influence of strain on the anisotropy of the transport distribution of the thermoelectrics Bi$_2$Te$_3$ and Sb$_2$Te$_3$ was investigated. Both tellurides were studied in their own, as well as…
Using a combination of first-principles simulations, based on the density functional theory and Boltzmann's semiclassical theory, we have calculated the transport and thermoelectric properties of the half-metallic two dimensional electron…
The spin-orbit coupling and electron correlation in perovskite SrIrO3 (SIO) strongly favor new quantum states and make SIO very attractive for next generation quantum information technology. In addition, the small electronic band-width…
Materials with reduced dimensionality offer beneficial density-of-states (DOS) profiles for thermoelectric energy conversion, but can be impractical in realistic devices. Encouragingly, bulk high-symmetry materials can also exhibit similar…
LaAlO3/SrTiO3 structures showing high mobility conduction have recently aroused large expectations as they might represent a major step towards the conception of all-oxide electronics devices. For the development of these technological…