Optical Spectra, Properties and First Principles Computations of Ba(Fe, Nb)O₃ and Pb(Fe, Nb)O₃

R. DEMIRBILEK Physics Department Osnabrueck University, Barbarastr. 7, Osnabrueck, Germany, D-49069

A. I. Physics Department Osnabrueck University, Barbarastr. 7, Osnabrueck, Germany, D-49069

A. B. KUTSENKO Physics Department Osnabrueck University, Barbarastr. 7, Osnabrueck, Germany, D-49069

S. E. KAPPHAN Physics Department Osnabrueck University, Barbarastr. 7, Osnabrueck, Germany, D-49069

I. P. RAEVSKI Physics Department Rostov-Don State University, Rostov-na-Donu, Russia, 344090

S. A. PROSANDEEV Physics Department Rostov-Don State University, Rostov-na-Donu, Russia, 344090

B. BURTON National Institute of Standarts and Technology, Gaithersburg, Md., 20899, USA

L. JASTRABIK Institute of Physics AS CR, Na Slovance 2, Prague, Czech Republic, 182 21

V. S. VIKHNIN A.F. Ioffe Physical-Technical Institute, St.-Petersburg, Russia, 194021

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Abstract

Optical absorption in the IR region has been recorded and first-principles computations have been done for some Fe contining perovskites. The IR absorption reveals a broad peak at about 11000 cm⁻¹. First principles computations established that BaFe_1/2 Nb_1/2O₃ is not ferroelectric, but PbFe_1/2Nb_1/2O₃ does have a ferroelectric instability. These data confirm that the large dielectric permittivity found in BaFe_1/2Nb_1/2O₃ is not due to a ferroelectric phase transition but rather because of extrinsic effects.

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Acknowledgements

Support by DFG (KA501/8–1; Grad.College 695), NATO (PST.CLG 977348), RFBR (#01–02–16029, #01–03–33119, and #03–02–17632), EOARD (CRDF Grant RPO–1385–ST–03), and LN00A015 of MS MT CR are gratefully acknowledged.

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Optical Spectra, Properties and First Principles Computations of Ba(Fe, Nb)O₃ and Pb(Fe, Nb)O₃

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Optical Spectra, Properties and First Principles Computations of Ba(Fe, Nb)O₃ and Pb(Fe, Nb)O₃