Bulletin of the American Physical Society
APS March Meeting 2011
Volume 56, Number 1
Monday–Friday, March 21–25, 2011; Dallas, Texas
Abstract: K1.00190 : Effect of doping and strain on N\'{e}el temperature of Cr$_{2}$O$_{3}$: An ab initio study
Author:
Cr$_{2}$O$_{3}$ is a promising material for applications involving
electrically switchable exchange bias [1]. For practical purposes
it is
desirable to enhance its N\'{e}el temperature (308K). Here we
employ first
principles calculations to elucidate the effect of substitutional
doping and
epitaxial strain on electronic structure and magnetism of
Cr$_{2}$O$_{3}$.
We use the supercell method and consider both transition metal
(V, Ti, Mn,
Fe, Co, Ni) and anion (N, B) impurities. We deduce the effect of
doping on
N\'{e}el temperature (T$_{N})$ by calculating the total energy
change when
the local moment on a transition metal impurity or on the Cr
atoms near the
anion impurity is flipped. We found that the transition metal
impurities and
N are detrimental to T$_{N}$. On the other hand, B impurities are
expected
to increase the Neel temperature.
\\[4pt]
[1] X. He. \textit{et. al. }Nature Matter. \textbf{9}, 579 (2010).
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2011.MAR.K1.190
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