Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: the Ti4O7 Magnéli phase-Reference-Cited by-同舟云学术

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

Published:2016 Issue:27 Volume:18 Page:18323-18335
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Benali Anouar¹²³⁴,Shulenburger Luke⁵⁶⁷⁴,Krogel Jaron T.⁸⁹¹⁰⁴,Zhong Xiaoliang¹¹²³⁴,Kent Paul R. C.¹²⁹¹⁰⁴,Heinonen Olle¹¹²³⁴¹³

Affiliation:

1. Argonne Leadership Computing Facility

2. Argonne National Laboratory

3. Argonne

4. USA

5. HEDP Theory Department

6. Sandia National Laboratories

7. Albuquerque

8. Materials Science and Technology Division

9. Oak Ridge National Laboratory

10. Oak Ridge

11. Material Science Division

12. Center for Nanophase Materials Sciences and Computer Science and Mathematics Division

13. Northwestern-Argonne Institute for Science and Engineering

Abstract

Spin density surfaces in the low temperature phase of Ti₄O₇: the ferromagnetic state (left panel), and the lowest-energy antiferromagnetic state (right panel). The figures were generated using self-interaction corrected density functional theory.

Funder

National Nuclear Security Administration

Office of Science

U.S. Department of Energy

Basic Energy Sciences

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP02067D

Reference93 articles.

1. Band gaps and electronic structure of transition-metal compounds

2. Complexity in Strongly Correlated Electronic Systems

3. J. Sarrao, G. Crabtree, G. Fleming, J. C. Hemminger, M. Ratner, Challenges at the Frontiers of Matter and Energy: Transformative Opportunities for Discovery Science, US DOE Basic Energy Sciences Report, 2015

Cited by 29 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Systematic Improvement of Quantum Monte Carlo Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gap Prediction;Journal of Chemical Theory and Computation;2024-08-30

2. Predictions of delafossite-hosted honeycomb and kagome phases;Physical Chemistry Chemical Physics;2024

3. Systematic DFT+U and Quantum Monte Carlo Benchmark of Magnetic Two-Dimensional (2D) CrX₃ (X = I, Br, Cl, F);The Journal of Physical Chemistry C;2023-01-09

4. Finite-Size Error Cancellation in Diffusion Monte Carlo Calculations of Surface Chemistry;The Journal of Physical Chemistry A;2022-07-12

5. Intrinsic Ferromagnetism of Two-Dimensional (2D) MnO₂ Revisited: A Many-Body Quantum Monte Carlo and DFT+U Study;The Journal of Physical Chemistry C;2022-03-24