Abstract
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, −23.1×1021 V/m2 and 2.7×1021 V/m2 for Hf 48f and Fe 32e position, respectively, are in excellent agreement with experimental data (23.4×1021 V/m2 and 2.7×1021 V/m2), better than those reported in earlier calculations. The calculated EFG for Hf 16c position (4.2×1021 V/m2) is stronger than the experimental one (1.1×1021 V/m2).
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Belošević-Čavor, J., Cekić, B., Novaković, N., Koteski, V., Milošević, Z. (2005). Electric Field Gradients at Hf and Fe Sites in Hf2Fe Recalculated. In: Maier, K., Vianden, R. (eds) HFI/NQI 2004. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-30924-1_8
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DOI: https://doi.org/10.1007/3-540-30924-1_8
Publisher Name: Springer, Berlin, Heidelberg
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