First-principles electronic structure of spinelLiCr2O4:A possible half-metal

2003/09/30 by Markus Lauer, Roser Valenti, Roser Valentí +4 · 22 citations
Chemistry · Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #Antiferromagnetism #Chemistry #Condensed matter physics #Crystal structure #Crystallography #Electronic structure #Magnetic and transport properties of perovskites and related materials #Magnetism #Materials science #Multiferroics and related materials #Physics #Spinel #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevb.69.075117

published in Physical Review B 69(7) (American Physical Society) · 9 pages, 7 Figures, version as published in PRB

openalex publication_date 2004/02/27 · arxiv created 2004/03/05 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05

Abstract

We have employed first-principles electronic structure calculations to examine the hypothetical (but plausible) oxide spinel, LiCr₂O₄ with the d^2.5 electronic configuration. The cell (cubic) and internal (oxygen position) structural parameters have been obtained for this compound through structural relaxation in the first-principles framework. Within the one-electron band picture, we find that LiCr₂O₄ is magnetic, and a candidate half-metal. The electronic structure is substantially different from the closely related and well-known rutile half-metal CrO₂. In particular, we find a smaller conduction-band width in the spinel compound, perhaps as a result of the distinct topology of the spinel crystal structure, and the reduced oxidation state. The magnetism and half-metallicity of LiCr₂O₄ has been mapped in the parameter space of its cubic crystal structure. Comparisons with superconducting LiTi₂O₄(d^0.5), heavy-fermion LiV₂O₄(d^1.5), and charge-ordering LiMn₂O₄(d^3.5) suggest the effectiveness of a nearly rigid band picture involving simple shifts of the position of E_F in these very different materials. Comparisons are also made with the electronic structure of ZnV₂O₄(d²), a correlated insulator that undergoes a structural and antiferromagnetic phase transition.

Citations

• Force calculation and atomic-structure optimization for the full-potential linearized augmented plane-wave code WIEN
• Generalized Gradient Approximation Made Simple
• Full-potential, linearized augmented plane wave programs for crystalline systems
• A local exchange-correlation potential for the spin polarized case. i
• CrO2: a self-doped double exchange ferromagnet
• Efficient linearization of the augmented plane-wave method
• Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations
• Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation