Physics – Condensed Matter – Materials Science
Scientific paper
1997-03-27
Physics
Condensed Matter
Materials Science
13 pages LaTeX, plus 3 figures. This paper is from a talk given in Feb. 1996 at the 4th Williamsburg Workshop on First-Princip
Scientific paper
The lattice instabilities of perovskite structure oxides are responsible for many of their interesting properties, such as temperature-dependent ferroelectric phase transitions. First-principles calculations using linear response theory provide an accurate means to determine the lattice dynamics throughout the entire Brillouin zone (BZ). Using the LAPW linear response method, we have previously carried out such a study on ferroelectric KNbO3. We present here the results of a similar investigation for cubic SrTiO3. While KNbO3 has only ferroelectric-type instabilities, SrTiO3 exhibits both ferroelectric (FE) and antiferrodistortive (AFD) instabilities. We correctly predict the known instability at the R-point in the BZ, which is responsible for the AFD phase transition to the tetragonal structure at about 105 K. Furthermore, the phase space of the ferroelectric instability is greatly reduced compared to KNbO3. Antiferrodistortive instabilities exist in one-dimensional cylindrical tubes extending along the entire R-M-R line in the BZ. The essentially 1-D character of these tubes corresponds to real space planar instabilities characterized by rotations of oxygen octahedra.
Krakauer Henry
LaSota Chris
Wang Cheng-Zhang
Yu Rici
No associations
LandOfFree
Ab Initio Linear Response Study of SrTiO3 does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Ab Initio Linear Response Study of SrTiO3, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Ab Initio Linear Response Study of SrTiO3 will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-467823