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Above : Experimentally synthesized samples of several promising Pbnm perovskites.

Dielectric tensors of high- K Pbnm perovskites David H. Vanderbilt, Rutgers University New Brunswick, DMR 0549198.

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Above : Experimentally synthesized samples of several promising Pbnm perovskites.

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  1. Dielectric tensors of high-KPbnm perovskitesDavid H. Vanderbilt, Rutgers University New Brunswick, DMR 0549198 One of the challenges facing the microelectronics industry is the need to find materials of ever higher dielectric constant (“high-K”) that can serve as gate dielectrics and capacitor elements in next-generation computer chips. A promising class of materials consists of ABO3 perovskites having the Pbnm crystal structure with a rare- or alkaline-earth atom on the A site and a rare-earth or transition-metal atom on the B site. Above: Experimentally synthesized samples of several promising Pbnm perovskites. Below: Comparison of theory (red) and experiment (blue) for dielectric tensor components of materials in this family. • With experimental collaborators at Cornell and elsewhere, we have carried out a joint theoretical and experimental study of materials of this type. • The theory is able to be much more systematic, and to cover a wider variety of compounds. • Where comparison is available, agreement between theory and experiment is generally very good. • Several compounds have been identified as promising candidates for further research and potential applications, including CaZrO3, SrZrO3, LaHoO3, and LaYO3. • The theory is stimulating new attempts at experimental synthesis and characterization.

  2. Dielectric tensors of high-KPbnm perovskitesDavid H. Vanderbilt, Rutgers University New Brunswick, DMR 0549198 http://www.physics.rutgers.edu/~dhv/uspp Broader impacts: • Web sites maintained for general community use (see at right): • Ultrasoft Pseudopotentials • Wannier 90 • Contributions to open-source software packages • ABINIT • PWSCF (Quantum Espresso) • Service on scientific committees for international conferences including: • Psi-K Conference, Berlin, Germany, 12-16 September, 2010 • 15th International Workshop on Computational Physics and Materials Science, Trieste, Italy, 13-15 January, 2011 USPP: Software for generating ultrasoft pseudopotentials, and library of input files for most elements in the periodic table. http://www.wannier.org Wannier90: Software for constructing maximally localized Wannier functions (with A.A. Mostofi, J.R. Yates, Y.-S. Lee, I. Souza, and N. Marzari)

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