Sep 12 – 17, 2010
CERN
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Density functional calculations of hyperfine parameters in manganites

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500/1-001 - Main Auditorium (CERN)

500/1-001 - Main Auditorium

CERN

CH - 1211 Geneva 23 Switzerland
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POSTER Theory: Hyperfine Interactions, Nuclear Moments

Speaker

J. N. Gonçalves (Departamento de Física and CICECO, Universidade de Aveiro, 3810-193 Aveiro, Portugal)

Description

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Summary

The manganites RMnO3 are a current topic of research due to the interesting interplay of various orders resulting in effects such as colossal magnetoresistance and multiferroism. The hyperfine quantities, electric field gradient and magnetic hyperfine field, highly sensitive to the neighboring charge density, can be used in the experiments to probe local atomic environments. First-principles density functional theory calculations can be compared with experiments to help in its interpretation and to assess the quality of different theoretical methods.
We present the results of calculations with the density functional theory (DFT) linear augmented plane wave (LAPW) method, with the Wien2k code1 implementation, in the pure manganite compounds. The calculated hyperfine parameters are studied in a systematic way, for series of rare-earth (La, Pr, Y, Eu, Gd, Ho, Er, Yb) and alkaline-earth (Ca, Sr, Ba) compounds with respect to the ionic radius, structure (hexagonal/orthorhombic), different magnetic orders (F/A-AF, etc.) and calculated electronic structure. The sensitivity of the EFG to different exchange-correlation approximations (GGA, GGA+U and LDA+U) is also discussed. The presence of a diluted radioactive probe, as 111mCd for PAC measurements, is also taken into account by proper expansion of cells.

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Primary author

J. N. Gonçalves (Departamento de Física and CICECO, Universidade de Aveiro, 3810-193 Aveiro, Portugal)

Co-authors

H. Haas (Instituto Tecnológico e Nuclear, E.N. 10, 2686-953 Sacavém, Portugal) J. G. Correia (Instituto Tecnológico e Nuclear, E.N. 10, 2686-953 Sacavém, Portugal) V. S. Amaral (Instituto Tecnológico e Nuclear, E.N. 10, 2686-953 Sacavém, Portugal)

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