Ab initio study of the effect of pressure on the hyperfine parameters of 57Fe in bcc phase

• Autorzy: Michalecki T. , Deniszczyk J. , Frąckowiak J.
• Konferencja: Proceedings of the All-Polish Seminar on Moessbauer Spectroscopy OSSM'2002, June 9-12, 2002, Goniądz, Poland
• Języki publikacji: EN

Abstrakty

EN

In this paper the results of studies on the effect of pressure on hyperfine magnetic field (Bf) and isomer shift (IS) for Fe-bcc are presented. Two calculation methods were used: TB-LMTO (Tight Binding Linear Muffin-Tin) and FP-LAPW (Full Potential Linearized Augmented Plane Wave) and the obtained results have been compared. Both methods lead to comparable results. In the study a particular emphasis has been laid on investigations of the atomic core electrons (1s, 2s, 3s) and of the conduction electrons 4s on the Bf and IS values. The calculated values of the dIS/dlnV and dlnB /dlnV parameters give evidence of good conformity with those derived from experimental data.

Słowa kluczowe

EN

TB-LMTO; FP-LAPW; Fe-bcc; hyperfine magnetic field; isomer shift

• Wydawca: Institute of Nuclear Chemistry and Technology
• Czasopismo: Nukleonika
• Rocznik: 2003
• Tom: Vol. 48,suppl.1
• Strony: 45--48
• Opis fizyczny: Bibliogr. 10 poz., rys.

Twórcy

autor

Michalecki T.

• Institute of Physics and Chemistry of Metals, University of Silesia, 12 Bankowa Str., 40-007 Katowice, Poland, Tel.: [phone], Fax: [phone]

autor

Deniszczyk J.

• Institute of Physics and Chemistry of Metals, University of Silesia, 12 Bankowa Str., 40-007 Katowice, Poland, Tel.: [phone], Fax: [phone]

autor

Frąckowiak J.

• Institute of Physics and Chemistry of Metals, University of Silesia, 12 Bankowa Str., 40-007 Katowice, Poland, Tel.: [phone], Fax: [phone]

Bibliografia

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