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cond-mat.mtrl-sci2012★ 21 cited
First-principles investigation of incipient ferroelectric trends of rutile TiO in bulk and at the (110) surface
Anna Grünebohm, Peter Entel, Claude Ederer
The ferroelectric trends of rutile (TiO) in bulk and at the (110) surface are investigated by means of ab initio density functional theory. We discuss the underlying mechanism…
cond-mat.str-el2012★ 21 cited
Rubidium superoxide: a p-electron Mott insulator
Roman Kovacik, Philipp Werner, Krzysztof Dymkowski +1
Rubidium superoxide, RbO_2, is a rare example of a solid with partially-filled electronic p states, which allows to study the interplay of spin and orbital order and other effects…
cond-mat.mtrl-sci2012★ 137 cited
First-principles calculation of magnetoelastic coefficients and magnetostriction in the spinel ferrites CoFe2O4 and NiFe2O4
Daniel Fritsch, Claude Ederer
We present calculations of magnetostriction constants for the spinel ferrites CoFe2O4 and NiFe2O4 using density functional theory within the GGA+U approach. Special emphasis is dev…