Abstract:
Ab initio calculations are performed to study the electronic and magnetic properties of the cubic inverse perovskite RRh3C (R ¼ rare earth) compounds. In this work, we used the accurate augmented plane-wave plus local orbital method to find the equilibrium structural parameters and to determine the magnetic stability of each material. We investigated the electronic structure with the spin-orbit interaction and onsite Coulomb potential for the R-derived 4f orbitals to obtain the correct ground state of RRh3C. The exchange interaction between local f electrons and conduction electrons play an important role in the heavy fermions characters. The fully relativistic band structure scheme shows that spin-orbit coupling splits the 4f states into many manifolds. We confirm the results of recently synthesized cubic phases.
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Magnetic ordering is studied using 2 x2x 2 supercells to model the antiferromagnetic (AFM)
configurations.
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