Hf2Ni compound investigation: Electronic structure and electric field gradient
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The electronic structure of the Hf2Ni intermetallic compound has been obtained using the first-principle full-potential (FP) linear-muffin- tin-orbital (LMTO) method in the atomic-sphere approximation (ASA). The electric field gradient (EFG) tensor is calculated for both Hf and Ni sites and compared with the experiment. The theoretical results show that the EFG is determined dominantly by the p electrons.