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Self-Consistent Determination Of Hubbard U For Explaining The Anomalous Magnetism Of The Gd13 Cluster, Kun Tao, Jian Zhou, Qiang Sun, Qian Wang, V. S. Stepanyuk, Puru Jena

Physics Publications

The effective on-site Coulomb interaction (Hubbard U) is an important parameter for studying strongly correlated systems. While U is determined empirically by fitting to bulk values, its value for a cluster with a finite number of atoms remains uncertain. Here, we choose Gd13 as a prototypical example of a strongly correlated cluster. Contrary to the well-known results in transition-metal clusters where magnetic moments of clusters are larger than their bulk, in Gd13 cluster the magnetic moment issmaller than its bulk value. Using density functional theory and the linear response approach, we determine U self-consistently for the cluster and apply …