Mössbauer effect and first principle calculations of the electronic structure and hyperfine interaction parameters of Hf2Fe |
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| Authors: | Jelena Belosevic-Cavor Vasil Koteski Bozidar Cekic Giorgio Spano |
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| Affiliation: | a Institute of Nuclear Sciences Vinca, P.O. Box 522, 11001 Belgrade, Serbia and Montenegro
b Dipartimento di Fisica, Universita di Cagliari and Istituto Nazionale per la Fisica della Materia-CNR, S. P. Monserrato-Sestu km 0.700, Monserrato CA I-09042, Italy |
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| Abstract: | A detailed theoretical study of the structure, electronic properties and the electric field gradients of the Hf2Fe intermetallic compound is presented. Using all-electron full-potential linearized augmented plane wave (FP-LAPW) formalism the equilibrium volume, bulk modulus and electric field gradients are calculated. The obtained results are compared with EFG values inferred from measurements performed using Mössbauer spectroscopy and the earlier reported time differential perturbed angular correlation (TDPAC) measurements. The lattice relaxation and the supercell calculations are found to be essential for the correct interpretation of the experimental results. |
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| Keywords: | A. Intermetallic compounds C. Ab-initio calculations C. Mö ssbauer spectroscopy D. Electronic structure |
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