Ab initio study of the effect of pressure on the hyperfine parameters of Fe57 in bcc phase

Abstract

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.