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8 papers · 2 filters
Polaronic distortion and vacancy-induced magnetism in MgO
A. Droghetti, C. D. Pemmaraju, S. Sanvito
The electronic structure of the neutral and singly charged Mg vacancy in MgO is investigated using density functional theory. For both defects, semilocal exchange correlation funct…
Strain-induced isosymmetric phase transition in BiFeO3
A. J. Hatt, N. A. Spaldin, C. Ederer
We calculate the effect of epitaxial strain on the structure and properties of multiferroic bismuth ferrite, BiFeO3, using first-principles density functional theory. We find that,…
Emergence of local magnetic moments in doped graphene-related materials
P. Venezuela, R. B. Muniz, A. T. Costa +3
Motivated by recent studies reporting the formation of localized magnetic moments in doped graphene, we investigate the energetic cost for spin polarizing isolated impurities embed…
MgN: a new promising material for spintronic applications
A. Droghetti, N. Baadji, S. Sanvito
Density functional theory calculations demonstrate that rocksalt MgN is a magnetic material at the verge of half-metallicity, with an electronic structure robust against strong cor…
Graphene under hydrostatic pressure
John E. Proctor, Eugene Gregoryanz, Konstantin S. Novoselov +3
In-situ high pressure Raman spectroscopy is used to study monolayer, bilayer and few-layer graphene samples supported on silicon in a diamond anvil cell to 3.5 GPa. The results sho…
First Principles Studies of Multiferroic Materials
Silvia Picozzi, Claude Ederer
Multiferroics, materials where spontaneous long-range magnetic and dipolar orders coexist, represent an attractive class of compounds, which combine rich and fascinating fundamenta…