ملاباشی, لیلا

[ 1 ] - میدان بلوری و ترازهای انرژی یون‌ +3Ce ترکیب 3CeCl

In this paper, the crystal field parameters (CFPs) have been calculated in the framework of the density functional theory using a novel theoretical approach proposed by Pavel Novák et al. and extracting the WANNIER functions from the Bloch eigenstates for the CeCl3 compound. Then, the calculated CFPs  have been used in an effective atomic-like Hamiltonian, including the crystal field, 4f-4f cor...