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

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. 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.

Authors:
 [1];  [2];  [3];  [1];  [3];  [4]
  1. Argonne National Lab. (ANL), Argonne, IL (United States)
  2. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  4. Argonne National Lab. (ANL), Argonne, IL (United States); Northwestern Univ., Evanston, IL (United States)
Publication Date:
Research Org.:
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 Org.:
USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES)
Contributing Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Northwestern Univ., Evanston, IL (United States)
OSTI Identifier:
1261545
Alternate Identifier(s):
OSTI ID: 1339168; OSTI ID: 1339998
Grant/Contract Number:  
AC05-00OR22725; AC02-06CH11357; AC04-94AL85000
Resource Type:
Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP
Additional Journal Information:
Journal Volume: 18; Journal Issue: 27; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
97 MATHEMATICS AND COMPUTING; 36 MATERIALS SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Benali, Anouar, Shulenburger, Luke, Krogel, Jaron T., Zhong, Xiaoling, Kent, Paul R. C., and Heinonen, Olle. Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: The Ti4O7 Magneli phase. United States: N. p., 2016. Web. https://doi.org/10.1039/C6CP02067D.
Benali, Anouar, Shulenburger, Luke, Krogel, Jaron T., Zhong, Xiaoling, Kent, Paul R. C., & Heinonen, Olle. Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: The Ti4O7 Magneli phase. United States. https://doi.org/10.1039/C6CP02067D
Benali, Anouar, Shulenburger, Luke, Krogel, Jaron T., Zhong, Xiaoling, Kent, Paul R. C., and Heinonen, Olle. Tue . "Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: The Ti4O7 Magneli phase". United States. https://doi.org/10.1039/C6CP02067D. https://www.osti.gov/servlets/purl/1261545.
@article{osti_1261545,
title = {Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: The Ti4O7 Magneli phase},
author = {Benali, Anouar and Shulenburger, Luke and Krogel, Jaron T. and Zhong, Xiaoling and Kent, Paul R. C. and Heinonen, Olle},
abstractNote = {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.},
doi = {10.1039/C6CP02067D},
journal = {Physical Chemistry Chemical Physics. PCCP},
number = 27,
volume = 18,
place = {United States},
year = {2016},
month = {6}
}

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Cited by: 6 works
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journal, January 2005


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journal, December 1997


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journal, February 1993


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Exchange interactions and magnetic phases of transition metal oxides: Benchmarking advanced ab initio methods
journal, September 2011


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journal, September 2006


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Diffusion quantum Monte Carlo study of the equation of state and point defects in aluminum
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Ground state of doped cuprates from first-principles quantum Monte Carlo calculations
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Electronic origin of the volume collapse in cerium
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Quantum Monte Carlo Calculation of the Binding Energy of Bilayer Graphene
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Accelerating Quantum Monte Carlo Simulations of Real Materials on GPU Clusters
journal, January 2012

  • Esler, Kenneth; Kim, Jeongnim; Ceperley, David
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journal, November 1979


Pseudopotentials for quantum Monte Carlo studies of transition metal oxides
journal, February 2016


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  • Physical Review B, Vol. 41, Issue 2
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journal, November 2001


Finite-size effects and Coulomb interactions in quantum Monte Carlo calculations for homogeneous systems with periodic boundary conditions
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Finite-Size Error in Many-Body Simulations with Long-Range Interactions
journal, August 2006


Twist-averaged boundary conditions in continuum quantum Monte Carlo algorithms
journal, June 2001


Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
journal, August 1995


Implementation of the LDA+U method using the full-potential linearized augmented plane-wave basis
journal, October 1999


Disproportionation, Metal-Insulator Transition, and Critical Interaction Strength in N a 1 / 2 C o O 2
journal, January 2005


Atomic-orbital-based approximate self-interaction correction scheme for molecules and solids
journal, January 2007


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