Crystal-field splitting for low symmetry systems in ab initio calculations

Abstract

In the framework of the LDA+U approximation we propose the direct way of calculation of crystal-field excitation energy and apply it to La and Y titanates. The method developed can be useful for comparison with the results of spectroscopic measurements because it takes into account fast relaxations of electronic system. For titanates these relaxation processes reduce the value of crystal-field splitting by $\sim 30$ as compared with the difference of LDA one electron energies. However, the crystal-field excitation energy in these systems is still large enough to make an orbital liquid formation rather unlikely and experimentally observed isotropic magnetism remains unexplained.

13 pages, 5 figures, 3 tables

References in corpus (5)

• Orbital Physics in the Perovskite Ti Oxides
• Orbital-Spin Structure and Coupling to Lattice in RTiO${}_3$ with R=La,Pr,Nd and Sm
• Determination of the orbital moment and crystal field splitting in LaTiO${}_3$
• Lattice Distortion and Magnetic Ground State of YTiO${}_3$ and LaTiO${}_3$
• G-type antiferromagnetism and orbital ordering due to the crystal field from the rare-earth ions induced by the GdFeO_3-type distortion in RTiO_3 with R=La, Pr, Nd and Sm

Cited by in corpus (16)

• Screened hybrid functional applied to 3d^0-->3d^8 transition-metal perovskites LaMO3 (M=Sc-Cu): influence of the exchange mixing parameter on the structural, electronic and magnetic properties
• Combining DFT and Many-Body Methods to Understand Correlated Materials
• Electronic structure and magnetic properties of pyroxenes (Li,Na)TM(Si,Ge)2O6: novel low-dimensional magnets with 90 bonds
• Lattice Distortion and Magnetism of 3d-$t_{2g}$ Perovskite Oxides
• Lattice-Tuned Magnetism of Ru4+(4d4) Ions in Single-Crystals of the Layered Honeycomb Ruthenates: Li2RuO3 and Na2RuO3
• Unconventional magnetism as a consequence of the charge disproportionation and the molecular orbital formation in Ba4Ru3O10
• Optical evidence for symmetry changes above the Neel temperature in KCuF3
• NaV2O4: a Quasi-1D Metallic Antiferromagnet with Half-Metallic Chains
• Spin glass behavior in frustrated quantum spin system CuAl2O4 with a possible orbital liquid state
• Construction of Wannier functions from localized atomic-like orbitals
• Ruthenium-Europium configuration in the Eu2Ru2O7 pyrochlore
• Magnetism and charge ordering in high- and low-temperature phases of Nb2O2F3
• Spin-orbit coupling induced orbital entanglement in a three-band Hubbard model
• Hybrid-Order Topological Phase And Transition in 1H Transition Metal Compounds
• Pressure-induced metal-insulator transition in oxygen-deficient LiNbO${}_3$-type ferroelectrics
• Magnetic resonance study of rare-earth titanates