New Prospects for High Performance SONAR, Chemical Sensor, and Communication Device Materials

Perovskite oxides are a special group of materials, which exhibit many interesting properties, such as ferroelectricity, ferromagnetism, superconductivity, and high dielectric constant. Their unique physical properties lead to a variety of technological applications. Using quantum-mechanical simulations, we have computationally investigated several perovskite materials for use in Naval SONAR, chemical sensor and communications devices. We elucidate the influence of the constituent elements on technologically relevant properties, furthering the goal of achieving higher performance through modification of the material chemical composition.

[1]  A. Kania,et al.  Manifestation of Nb dynamics in Raman, microwave, and infrared spectra of the AgTaO3‐AgNbO3 mixed system , 1996 .

[2]  A. Zunger,et al.  Self-interaction correction to density-functional approximations for many-electron systems , 1981 .

[3]  W. Kohn,et al.  Self-Consistent Equations Including Exchange and Correlation Effects , 1965 .

[4]  Ilya Grinberg,et al.  Relationship between local structure and phase transitions of a disordered solid solution , 2002, Nature.

[5]  Jacques Jupille,et al.  A FEW ISSUES REGARDING OXIDE SURFACES , 2001 .

[6]  I. Levin,et al.  Phase equilibria, crystal structures, and dielectric anomaly in the BaZrO3–CaZrO3 system , 2003 .

[7]  Designed nonlocal pseudopotentials for enhanced transferability , 1997, cond-mat/9711163.

[8]  H. Ikawa,et al.  Products and microwave dielectric properties of ceramics with nominal composition (Ba0.9Ca0.1)(YxB′1/2)O(3x+4.5)/2 (B′=Nb5+, Ta5+) , 2003 .

[9]  R. Rosenfeld.  Nature , 2009, Otolaryngology--head and neck surgery : official journal of American Academy of Otolaryngology-Head and Neck Surgery.

[10]  E. Davidson.  The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices , 1975 .

[11]  A. Rappe,et al.  First-principles extrapolation method for accurate CO adsorption energies on metal surfaces , 2003, cond-mat/0310688.

[12]  P. Hohenberg,et al.  Inhomogeneous Electron Gas , 1964 .

[13]  D. Vanderbilt,et al.  Electric polarization as a bulk quantity and its relation to surface charge. , 1993, Physical review. B, Condensed matter.

[14]  Jacques Jupille,et al.  Stability of rocksalt (111) polar surfaces: beyond the octopole. , 2004, Physical review letters.

[15]  Olga Dulub,et al.  Novel stabilization mechanism on polar surfaces: ZnO(0001)-Zn. , 2003, Physical review letters.

[16]  L. Marks,et al.  Direct observation of charge transfer at a MgO(111) surface. , 2004, Physical review letters.

[17]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.

[18]  E. Cockayne,et al.  WhyPb(B,B′)O3perovskites disorder at lower temperatures thanBa(B,B′)O3perovskites , 1999 .

[19]  Matthew R. Suchomel,et al.  Predicting morphotropic phase boundary locations and transition temperatures in Pb- and Bi-based perovskite solid solutions from crystal chemical data and first-principles calculations , 2005 .

[20]  P. Pulay.  Improved SCF convergence acceleration , 1982 .

[21]  Claus Bendtsen,et al.  Solving large nonlinear generalized eigenvalue problems from density functional theory calculations in parallel , 2000 .

[22]  W. Casey,et al.  The mechanism of dissolution of oxide minerals , 1996, Nature.

[23]  Bernd G. Pfrommer,et al.  Relaxation of Crystals with the Quasi-Newton Method , 1997 .