Date Awarded


Document Type


Degree Name

Doctor of Philosophy (Ph.D.)




Henry Krakauer


For some time now, first-principles calculation methods have proven to be an effective tool for investigating the physics of condensed matter systems. The additional use of density functional theory (DFT) and the local density approximation (LDA) has permitted even complex materials to be studied on desktop workstations with remarkable success. The incorporation of linear response theory into these methods has extended their power, allowing investigation of important dynamical properties.;Contained within the following pages are the results of a first-principles study of SrTiO3. This transition metal oxide is often grouped with ferroelectric materials, due to its similar composition and perovskite structure. Although it behaves as if it were to become ferroelectric, it fails to do so, even at the lowest temperatures.;Using the LAPW method for bulk materials, the ground-state equilibrium properties for the cubic phase were found. Additional linear response calculations produced the phonon frequencies throughout the Brillouin zone. Imaginary values for these frequencies revealed two distinct regions of reciprocal space corresponding to structural instabilities of the ferroelectric (FE) and antiferrodistortive (AFD) types. A cell-doubling AFD transition to tetragonal structure is observed experimentally, so subsequent calculations were continued in this phase. Total energy calculations were performed for both FE and AFD distortions in this new phase, and it was found that the AFD instability is enhanced with decreasing lattice parameter, while the FE instability is diminished. Furthermore, these calculations suggest that this material is marginally stable against FE distortions, even at the 105 K volume.



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