Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: The Ti4O7 Magneli phase

Benali, Anouar; Shulenburger, Luke; Krogel, Jaron T.; Zhong, Xiaoling; Kent, Paul R. C.; Heinonen, Olle

doi:10.1039/C6CP02067D

Title: Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: The Ti₄O₇ Magneli phase

Journal Article · Tue Jun 07 00:00:00 EDT 2016 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/C6CP02067D· OSTI ID:1261545

Benali, Anouar ^[1]; Shulenburger, Luke ^[2]; Krogel, Jaron T. ^[3]; Zhong, Xiaoling ^[1]; Kent, Paul R. C. ^[3]; Heinonen, Olle ^[4]

Argonne National Lab. (ANL), Argonne, IL (United States)
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Argonne National Lab. (ANL), Argonne, IL (United States); Northwestern Univ., Evanston, IL (United States)

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. In this paper, 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. Finally, 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.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Argonne National Lab. (ANL), Argonne, IL (United States); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Contributing Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Northwestern Univ., Evanston, IL (United States)

Grant/Contract Number:: AC05-00OR22725; AC02-06CH11357; AC04-94AL85000

OSTI ID:: 1261545

Alternate ID(s):: OSTI ID: 1339168; OSTI ID: 1339998

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 18, Issue 27; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 26 works

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Title: Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: The Ti4O7 Magneli phase

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Title: Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: The Ti₄O₇ Magneli phase