Degenerate antiferromagnetic states in spinel oxide LiV2O4*
- 1 June 2020
- journal article
- research article
- Published by IOP Publishing in Chinese Physics B
- Vol. 29 (7), 077508
- https://doi.org/10.1088/1674-1056/ab9617
Abstract
The magnetic and electronic properties of spinel oxide LiV(2)O(4)have been systematically studied by using the spin-polarized first-principles electronic structure calculations. We find that a series of magnetic states, in which the ferromagnetic (FM) V(4)tetrahedra are linked together through the corner-sharing antiferromagnetic (AFM) V(4)tetrahedra, possess degenerate energies lower than those of other spin configurations. The large number of these energetically degenerated states being the magnetic ground state give rise to strong magnetic frustration as well as large magnetic entropy in LiV2O4. The corresponding band structure and density of states of such a typical magnetic state in this series, i.e., the ditetrahedron (DT) AFM state, demonstrate that LiV(2)O(4)is in the vicinity of a metal-insulator transition. Further analysis suggests that the t(2g)and e(g)orbitals of the V atoms play different roles in the magnetic exchange interactions. Our calculations are consistent with previous experimental measurements and shed light on understanding the exotic magnetism and the heavy-fermion behavior of LiV2O4.This publication has 59 references indexed in Scilit:
- Optical study on strongly correlated electron system LiV2O4Journal of Physics: Conference Series, 2010
- Effective Hamiltonian of a three-orbital Hubbard model on the pyrochlore lattice: Application toPhysical Review B, 2009
- A simple effective potential for exchangeThe Journal of Chemical Physics, 2006
- Spin fluctuation inLiV2O4studied by muon spin relaxationPhysical Review B, 2004
- Heavy-fermion behavior of itinerant frustrated systems: β-Mn, Y(Sc)Mn2, and LiV2O4Canadian Journal of Physics, 2001
- Spinel as a Heavy-Mass Fermi Liquid: Anomalous Transport and Role of Geometrical FrustrationPhysical Review Letters, 2000
- From ultrasoft pseudopotentials to the projector augmented-wave methodPhysical Review B, 1999
- Projector augmented-wave methodPhysical Review B, 1994
- Norm-conserving and ultrasoft pseudopotentials for first-row and transition elementsJournal of Physics: Condensed Matter, 1994
- Improved tetrahedron method for Brillouin-zone integrationsPhysical Review B, 1994