Jump to main content
Jump to site search

Issue 27, 2016
Previous Article Next Article

Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: the Ti4O7 Magnéli phase

Author affiliations

Abstract

The Magnéli phase Ti4O7 is an important transition metal oxide with a wide range of applications because of its interplay between charge, spin, and lattice degrees of freedom. At low temperatures, it has non-trivial magnetic states very close in energy, driven by electronic exchange and correlation interactions. We have examined three low-lying states, one ferromagnetic and two antiferromagnetic, and calculated their energies as well as Ti spin moment distributions using highly accurate quantum Monte Carlo methods. We compare our results to those obtained from density functional theory-based methods that include approximate corrections for exchange and correlation. Our results confirm the nature of the states and their ordering in energy, as compared with density-functional theory methods. However, the energy differences and spin distributions differ. A detailed analysis suggests that non-local exchange–correlation functionals, in addition to other approximations such as LDA+U to account for correlations, are needed to simultaneously obtain better estimates for spin moments, distributions, energy differences and energy gaps.

Graphical abstract: Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: the Ti4O7 Magnéli phase

Back to tab navigation

Publication details

The article was received on 29 Mar 2016, accepted on 07 Jun 2016 and first published on 07 Jun 2016


Article type: Paper
DOI: 10.1039/C6CP02067D
Phys. Chem. Chem. Phys., 2016,18, 18323-18335

  •   Request permissions

    Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: the Ti4O7 Magnéli phase

    A. Benali, L. Shulenburger, J. T. Krogel, X. Zhong, P. R. C. Kent and O. Heinonen, Phys. Chem. Chem. Phys., 2016, 18, 18323
    DOI: 10.1039/C6CP02067D

Search articles by author

Spotlight

Advertisements