Calculations of hyperfine parameters in tin compounds

Journal Article · Thu May 01 04:00:00 EDT 1997 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.55.12572· OSTI ID:565306

Svane, A; Christensen, N E ^[1]; Rodriguez, C O ^[2]; Methfessel, M ^[3]

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1. Institute of Physics and Astronomy, University of Aarhus, DK-8000 Aarhus C (Denmark)
2. IFLYSIB, Grupo de Fisica del Solido, C.C. 565, La Plata 1900 (Argentina)
3. Institute for Semiconductor Physics, Walter-Korsing-Str. 2, D-15230 Frankfurt (Oder) (Germany)

With the aim of calibrating M{umlt o}ssbauer spectroscopic measurements, the electric-field gradient and electron contact density is calculated on the Sn nuclear position in a number of Sn compounds representing all kinds of chemical bonding in solids. The full-potential linear-muffin-tin-orbitals method with the local-density approximation for exchange and correlation effects is used. By comparison with experimental {sup 119}Sn M{umlt o}ssbauer data the calibration constants relating measured isomer shifts and quadrupole splittings to the electron contact density and the electric-field gradient, respectively, are derived. The difference between the mean square radius of the {sup 119}Sn M{umlt o}ssbauer nucleus in its excited isomeric and ground states is found to be {Delta}{l_angle}r{sup 2}{r_angle}=(0.0072{plus_minus}0.0002) fm{sup 2}, while the quadrupole moment of the excited {sup 119}Sn(24 keV,3/2+) nuclear state is obtained as {vert_bar}Q{vert_bar}=(12.8{plus_minus}0.7) fm{sup 2}. The larger database considered and the use of a more accurate band-structure calculational scheme than in earlier works makes these numbers more accurate and provides improved calibration for M{umlt o}ssbauer spectroscopy. {copyright} {ital 1997} {ital The American Physical Society}

• OSTI ID: 565306
• Journal Information: Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 18 Vol. 55; ISSN 0163-1829; ISSN PRBMDO
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
CALIBRATION
ELECTRON DENSITY
ELECTRONIC STRUCTURE
HYPERFINE STRUCTURE
ISOMER SHIFT
MOESSBAUER EFFECT
TIN 119
TIN COMPOUNDS