Electric field gradients at Hf and Fe sites in Hf2Fe recalculated
Cekić, Božidar Đ.
Koteski, Vasil J.
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The electric field gradients (EFG) of the Hf2Fe intermetallic compound were calculated Using the full-potential linearized augmented plain-wave (FP-LAPW) method as embodied in the WIEN 97 code. The obtained values are compared with other ab-initio calculations and on a qualitative basis with the previously reported experimental data obtained from TDPAC. The calculated results, -23.1.10(21) V/m(2) and 2.7.10(21) V/m(2) for Hf 48f and Fe 32e position, respectively, are in excellent agreement with experimental data (23.4.10(21) V/m(2) and 2.7.10(21) V/m(2)), better than those reported in earlier calculations. The calculated EFG for Hf 16c position (4.2.10(21) V/m(2)) is stronger than the experimental one (1.1.10(21) V/m(2)).
Keywords:Hf2Fe / electric field gradient / FLAPW / WIEN 97
Source:Hyperfine Interactions, 2004, 158, 1-4, 47-51
- Joint Meeting of the 13th International Conference on Hyperfine Interactions/17th International Symposium on Nuclear Quadrupole Interactions (HFI/NQI 2004), Aug 22-27, 2004, Bonn, Germany