52,212 research outputs found
Competitions in layered ruthenates: ferro- vs. antiferromagnetism and triplet vs. singlet pairing
Ru based perovskites demonstrate an amazing richness in their magnetic
properties, including 3D and quasi-2D ferromagnetism, antiferromagnetism, and
unconventional superconductivity. Tendency to ferromagnetism, stemming from the
unusually large involvement of O in magnetism in ruthenates, leads to
ferromagnetic spin fluctuations in Sr2RuO4 and eventually to p-wave
superconductivity. A related compound Ca2RuO4 was measured to be
antiferromagnetic, suggesting a possibility of antiferromagnetic fluctuations
in Sr2RuO4 as well. Here we report first principles calculations that
demonstrate that in both compounds the ferro- and antiferromagnetic
fluctuations coexist, leading to an actual instability in Ca2RuO4 and to a
close competition between p-wave and d-wave superconducting symmetries in
Sr2RuO4. The antiferromagnetism in this system appears to be mostly related
with the nesting, which is the strongest at Q=(2pi/3,2pi/3,0). Surprisingly,
for the Fermiology of Sr2RuO4 the p-wave state wins over the d-wave one
everywhere except in close vicinity of the antiferromagnetic instability. The
most stable state within the d-wave channel has vanishing order parameter at
one out of three Fermi surfaces in Sr2RuO4, while in the p channel its
amplitude is comparable at all three of them.Comment: 4 Revtex pages with 4 embedded postscript figure. Some figures are
color, but should look OK in B&W as wel
Weighted Density Functionals for Ferroelectric Materials
The weighted density approximation, its implementation and its application to
ferroelectric materials is discussed. Calculations are presented for several
perovskite oxides and related materials. In general the weighted density
approximation is found to be superior to either the local density or
generalized gradient approximation for the ground state. Electronic structures
are little changed. The linear response of the weighted density approximation
is calculated for the homogeneous electron gas, and found to be improved
relative to the local density result, but not in full agreement with existing
Monte Carlo data. It is shown that the agreement can be further improved by a
simple modification. Calculations of the ferroelectric soft mode in KNbO
suggest that the low temperature distortion is approximately 20% smaller than
indicated by existing experiments.Comment: 14 pages, 2 embedded figures, uses aipproc style. Contribution
submitted to the Fifth Williamsburg Workshop on First-Principles Calculations
for Ferroelectric
Frustration of tilts and A-site driven ferroelectricity in KNbO_3-LiNbO_3 alloys
Density functional calculations for K_{0.5}Li_{0.5}NbO_3 show strong A-site
driven ferroelectricity, even though the average tolerance factor is
significantly smaller than unity and there is no stereochemically active A-site
ion. This is due to the frustration of tilt instabilities by A-site disorder.
There are very large off-centerings of the Li ions, which contribute strongly
to the anisotropy between the tetragonal and rhombohedral ferroelectric states,
yielding a tetragonal ground state even without strain coupling.Comment: 4 pages, 5 figure
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