Leigh Weston

Oxide interfaces for novel electronic applications

Oxide heterostructures have been shown to exhibit unusual physics and hold the promise of novel electronic applications. We present a set of criteria to select and design interfaces, particularly those that can sustain a high-density two-dimensional electron gas (2DEG). We describe how first-principles calculations can contribute to a qualitative and quantitative understanding, illustrated with the key issue of band alignment. Band offsets determine on which side of the interface the 2DEG will reside, as well as the degree of confinement. We use hybrid density functional calculations to determine the band alignments of a number of complex oxides, considering materials with different types of conduction-band character, polar or nonpolar character and band insulators as well as Mott insulators. We suggest promising materials combinations that could lead to a 2DEG with optimized properties, such as high 2DEG densities and high electron mobilities.

Multiferroic crossover in perovskite oxides

Recently, the perovskite BiCoO

Near-Perfect Spin Filtering and Negative Differential Resistance in an Fe(II)S Complex

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Hybrid functional calculations of point defects and hydrogen inSrZrO3

has been shown experimentally to be isostructural with PbTiO

Density-functional prediction of a surface magnetic phase in SrTiO(3)/LaAlO(3) heterostructures induced by Al vacancies.

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Band offsets and polarization effects in wurtzite ZnO/Mg 0.25 Zn 0.75 O superlattices from first principles

, while simultaneously the

Structural and electronic properties ofSrZrO3and Sr(Ti,Zr)O3alloys

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Bistable Magnetism and Potential for Voltage-Induced Spin Crossover in Dilute Magnetic Ferroelectrics.

Co

Acceptor doping in the proton conductor SrZrO3

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Accurate and efficient band-offset calculations from density functional theory

ion has a high spin ground state with