Photocatalysis involving ferroic materials (hereafter ferroic-photocatalysis for simplicity) is
emerging as an effective strategy to counter the recombination loss of photogenerated …

Superconductivity in low carrier density metals challenges the conventional electron-phonon
theory due to the absence of retardation required to overcome Coulomb repulsion. Here we …

Domain walls have distinct properties from the bulk, and tailoring them to suit the needs for
device applications is critical. Tungsten trioxide, WO 3, is of great interest for device …

Using first-principles density functional theory, we investigate the dynamical properties of the
room-temperature P 2 1/n and ground-state P 2 1/c phases of WO 3. As a preliminary step …

The newly discovered series of layered monophosphate tungsten bronzes (L-MPTB)[Ba
(PO4) 2] W m O3 m–3 consist of m-layer-thick slabs of WO6 octahedra separated by barium …

Lattice parameter data from the literature have been used to provide a complete description
of spontaneous strain variations across each of the six known phase transitions of WO 3 in …

Perovskite nitrides are starting to be explored for their promising properties distinct from their
oxide counterparts. Here, through first-principles density functional computations, we study …

Higgs and Goldstone modes, well known in high-energy physics, have been realized in a
number of condensed matter physics contexts, including superconductivity and magnetism …

Using first-principles calculations, we examine the transition temperature T c of
superconductivity in sodium tungsten bronze (Na x WO3, where x is equal to or less than …

First-principles-based modelling of improper ferroelectricity Page 1 Diss. ETH No. 26543
First-principles-based modelling of improper ferroelectricity A thesis submitted to attain the …