28 citations · 28 across the 3 of their papers we have counts for
4 papers
Dynamical tilting in halide perovskites
Donat J. Adams, Sergey V. Churakov
Naturals and synthetic perovskites are widely used functional materials thanks to their particular physical properties, such as superconductivity, ferroelectricity and photo-activi…
Stable ferromagnetism and doping induced half-metallicity in asymmetric graphene nanoribbons
Donat J. Adams, Oliver Gröning, Carlo A. Pignedoli +3
We propose a class of graphene nanoribbons showing strong intrinsic ferromagnetic behavior due to their asymmetry. Such ribbons are based on a zig-zag edged backbone surmounted by…
Study of the volume and spin collapse in orthoferrite LuFeO_3 using LDA+U
Donat J. Adams, Bernard Amadon
Rare earth (R) orthoferrites RFeO_3 exhibit large volume transitions associated with a spin collapse. We present here ab initio calculations on LuFeO_3. We show that taking into ac…
First-principles study of the effect of Fe impurities in MgO at geophysically relevant pressures
Donat J. Adams, W. M. Temmerman, Z. Szotek
The self-interaction corrected local spin density (SIC-LSD) formalism and the standard GGA treatment of the exchange-correlation energy have been applied to study the collapse of t…