First-principles method justifying the Dieke diagram and beyond
Katsuhiro Suzuki, Takao Kotani, Kazunori Satō
Abstract
We present a method to determine the model Hamiltonians to treat rare-earth multiplets in solids from the results of the quasiparticle self-consistent GW (QSGW) method. We apply the method to trivalent Eu compounds ${\mathrm{EuCl}}_{3}$, EuN, and Eu-doped GaN after examining free rare-earth ions. We solve the model Hamiltonian by the exact diagonalization. Our results justify applying the Dieke diagram to ions in solid, while its limitation is clarified. In particular, we show that the crystal fields cause sizable breaking of the Russell-Saunders coupling.
Topics & Concepts
Hamiltonian (control theory)QuasiparticleRare earthDiagramPhysicsIonPhase diagramTheoretical physicsCondensed matter physicsQuantum mechanicsChemistryMathematicsSuperconductivityMineralogyStatisticsMathematical optimizationPhase (matter)Advanced Chemical Physics StudiesRare-earth and actinide compoundsInorganic Fluorides and Related Compounds