FP-LAPW study of Hf2Ni: Structure, electronic properties, and electric field gradients
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A detailed theoretical study of the structure, electronic properties, and the electric field gradients of the Hf2Ni intermetallic compound is presented. Using all-electron full-potential linearized augmented plane wave (FP-LAPW) formalism, the equilibrium volume, bulk moduli, charge density, and electric field gradients are calculated and compared with the available experimental and with other theoretical results. The lattice relaxation and the supercell calculations are found to be essential for the correct interpretation of the experimental results.