Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
2011-09-13
Physics
Condensed Matter
Strongly Correlated Electrons
Scientific paper
To elucidate the role played by the transition metal ion in the pnictide materials, we compare the electronic and magnetic properties of BaFe_{2}As_{2} with BaMn_{2}As_{2}. To this end we employ the LDA+Gutzwiller method to analyze the mass renormalizations and the size of the ordered magnetic moment of the two systems. We study a model that contains all five transition metal 3d orbitals together with the Ba-5d and As-4p states (ddp-model) and compare these results with a downfolded model that consists of Fe/Mn d-states only (d-model). Electronic correlations are treated using the multiband Gutzwiller approximation. The paramagnetic phase has also been investigated using LDA+Gutzwiller method with electron density self-consistency. The renormalization factors for the correlated Mn 3d orbitals in the paramagnetic phase of BaMn_{2}As_{2} are shown to be generally smaller than those of BaFe_{2}As_{2}, which indicates that BaMn_{2}As_{2} has stronger electron correlation effect than BaFe_{2}As_{2}. The screening effect of the main As 4p electrons to the correlated Fe/Mn 3d electrons is evident by the systematic shift of the results to larger Hund's rule coupling J side from the ddp-model compared with those from the d-model. A gradual transition from paramagnetic state to the antiferromagnetic ground state with increasing J is obtained for the models of BaFe_{2}As_{2} which has a small experimental magnetic moment; while a rather sharp jump occurs for the models of BaMn_{2}As_{2}, which has a large experimental magnetic moment. The key difference between the two systems is shown to be the d-level occupation. BaMn_{2}As_{2}, with approximately five d-electrons per Mn atom, is for same values of the electron correlations closer to the transition to a Mott insulating state than BaFe_{2}As_{2}. Here an orbitally selective transition, required for a system with close to six electrons only occurs at significantly larger values for the Coulomb interactions.
Ho Kai-Ming
Kotliar Gabriel
Schmalian Joerg
Wang Cai-Zhuang
Yao Y. X.
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