We analyze both experimentally (where possible) and theoretically from first-principles the dielectric tensor components and crystal structure of five classes of Pbnm perovskites. All of these materials are believed to be stable on silicon and are therefore promising candidates for high-K dielectrics. We also analyze the structure of these materials with various simple models, decompose the lattice contribution to the dielectric tensor into force constant matrix eigenmode contributions, explore a peculiar correlation between structural and dielectric anisotropies in these compounds and give phonon frequencies and infrared activities of those modes that are infrared-active. We find that CaZrO_3, SrZrO_3, LaHoO_3, and LaYO_3 are among the most promising candidates for high-K dielectrics among the compounds we considered.
@article{arxiv.1005.2767,
title = {Si-compatible candidates for high-K dielectrics with the Pbnm perovskite structure},
author = {Sinisa Coh and Tassilo Heeg and J. H. Haeni and M. D. Biegalski and J. Lettieri and L. F. Edge and K. E. O'Brien and P. Reiche and R. Uecker and S. Trolier-McKinstry and Darrell G. Schlom and David Vanderbilt},
journal= {arXiv preprint arXiv:1005.2767},
year = {2010}
}