Gilles A. De Wijs
10 records found
1
Authored
Exploring Multi-Anion Chemistry in Yttrium Oxyhydrides
Solid-State NMR Studies and DFT Calculations
Rare earth oxyhydrides REOxH(3-2x), with RE = Y, Sc, or Gd and a cationic FCC lattice, are reversibly photochromic in nature. It is known that structural details and anion (O2-:H-) composition dictate the efficiency of the photochrom ...
Metal-Semiconductor (M/S) heterojunctions, better known as Schottky junctions play a crucial role in modern electronics. At present, the mechanisms behind the M/S junctions are still a subject of discussion. In this work, we investigate the interfaces between semiconducting cr ...
The quarternary (Mn,Fe)2(P,Si)-based materials with a giant magnetocaloric effect (GMCE) at the ferromagnetic transition TC are promising bulk materials for solid-state magnetic refrigeration. In the present study we demonstrate that doping with the light ...
In this paper, we investigate by ab initio DFT how the O:H ratio influences the formation and lattice energy, metastability, and optical properties of Y and La anion-disordered ROxH3-2x oxyhydrides. To achieve this, a set of special quasirandom structures (SQS) is introduced t ...
To develop an understanding of the photochromic effect in rare-earth metal oxyhydride thin films (REH3-2xOx, here RE = Y), we explore the aliovalent doping of the RE cation. We prepared Ca-doped yttrium oxyhydride thin films ((CazY1-z)HxOy) by reactive magnetron cosputtering w ...
Erratum to
Aliovalent Calcium Doping of Yttrium Oxyhydride Thin Films and Implications for Photochromism (The Journal of Physical Chemistry C (2022) 126:34 (14742−14749) DOI:10.1021/acs.jpcc.2c04456)
The energy axes of the RBS and ERD data (contained in Figures 2a,b,d,e, and S4) were originally underestimated, and the corrected figures appear below and in the Supporting Information. The change is in the conversion from raw data to the energy scale, which was initially conv ...
Lithiation of the Fe2P-based magnetocaloric materials
A first-principles study
The physical properties of the extensively studied Fe2P material family, well-known for its promising magnetocaloric qualities are greatly influenced by the unit-cell parameters of this hexagonal system. This sensitivity of the various magnetocaloric properties to s ...
The interest in the magnetic cooling devices has led to an intensive search for suitable well-performing magnetocaloric materials. High-throughput studies based on density functional theory (DFT) calculations can significantly simplify and increase the range of this search. In ...