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$_3$ 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

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

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