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First principles calculation of Mössbauer isomer shift

“…(15) is carried out inside a sphere of radius R 0 around the nucleus. Substituting (15) in (14) one arrives at Eq. (7).…”

“…(14) and that the applicability of the method based on Eqs. (12)- (14) is not restricted to the quantum chemical computational methods based on the variational principle alone, such as the Hartree-Fock method or the Kohn-Sham (KS) density functional theory (DFT) methods.…”

“…Within this approach, the isomer shift (and the contact density) is obtained by differentiation of the total electronic energy with respect to the radius of finite nucleus as in Eqs. (14) and (16). Thus, the necessity to compute relaxed density matrix in connection with advanced quantum chemical methods is avoided.…”

“…After the discovery, in 1957, by Mössbauer [1] the resonance absorption of ␥ rays by the atomic nuclei, in only a few years, has established itself as one of the most powerful analytic techniques in chemistry and physics [2][3][4][5][6][7][8][9][10][11][12][13][14][15][16].…”

“…Therefore, Mössbauer spectroscopy finds a large and increasing number of applications for the study of not only crystalline solids, but also of biological systems [11,12], molecules isolated in inert gas matrices [25][26][27][28][29][30][31][32][33], disordered solids [34][35][36], etc. The range of applications of Mössbauer spectroscopy varies from traditional solid-state physics and chemistry to biochemistry [11,12], nano-science [13] and materials science [8,34], to metallurgy [14,15] and even to space exploration studies [16].…”