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Title: Electronic and magnetic properties of T i 4 O 7 predicted by self-interaction-corrected density functional theory

Abstract

Understanding electronic properties of substoichiometric phases of titanium oxide such as Magneli phase Ti4O7 is crucial in designing and modeling resistive switching devices. Here we present our study on Magneli phase Ti4O7 together with rutile TiO2 and Ti2O3 using density functional theory methods with atomic-orbital-based self-interaction correction (ASIC). We predict a new antiferromagnetic (AF) ground state in the low temperature (LT) phase, and we explain energy difference with a competing AF state using a Heisenberg model. The predicted energy ordering of these states in the LT phase is calculated to be robust in a wide range of modeled isotropic strain. We have also investigated the dependence of the electronic structures of the Ti-O phases on stoichiometry. The splitting of titanium t(2g) orbitals is enhanced with increasing oxygen deficiency as Ti-O is reduced. The electronic properties of all these phases can be reasonably well described by applying ASIC with a "standard" value for transition metal oxides of the empirical parameter alpha of 0.5 representing the magnitude of the applied self-interaction correction.

Authors:
; ; ;
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science - Office of Basic Energy Sciences - Materials Sciences and Engineering Division
OSTI Identifier:
1393958
DOE Contract Number:  
AC02-06CH11357
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review. B, Condensed Matter and Materials Physics; Journal Volume: 91; Journal Issue: 11
Country of Publication:
United States
Language:
English

Citation Formats

Zhong, X., Rungger, I., Zapol, P., and Heinonen, O. Electronic and magnetic properties of Ti4O7 predicted by self-interaction-corrected density functional theory. United States: N. p., 2015. Web. doi:10.1103/PhysRevB.91.115143.
Zhong, X., Rungger, I., Zapol, P., & Heinonen, O. Electronic and magnetic properties of Ti4O7 predicted by self-interaction-corrected density functional theory. United States. doi:10.1103/PhysRevB.91.115143.
Zhong, X., Rungger, I., Zapol, P., and Heinonen, O. Sun . "Electronic and magnetic properties of Ti4O7 predicted by self-interaction-corrected density functional theory". United States. doi:10.1103/PhysRevB.91.115143.
@article{osti_1393958,
title = {Electronic and magnetic properties of Ti4O7 predicted by self-interaction-corrected density functional theory},
author = {Zhong, X. and Rungger, I. and Zapol, P. and Heinonen, O.},
abstractNote = {Understanding electronic properties of substoichiometric phases of titanium oxide such as Magneli phase Ti4O7 is crucial in designing and modeling resistive switching devices. Here we present our study on Magneli phase Ti4O7 together with rutile TiO2 and Ti2O3 using density functional theory methods with atomic-orbital-based self-interaction correction (ASIC). We predict a new antiferromagnetic (AF) ground state in the low temperature (LT) phase, and we explain energy difference with a competing AF state using a Heisenberg model. The predicted energy ordering of these states in the LT phase is calculated to be robust in a wide range of modeled isotropic strain. We have also investigated the dependence of the electronic structures of the Ti-O phases on stoichiometry. The splitting of titanium t(2g) orbitals is enhanced with increasing oxygen deficiency as Ti-O is reduced. The electronic properties of all these phases can be reasonably well described by applying ASIC with a "standard" value for transition metal oxides of the empirical parameter alpha of 0.5 representing the magnitude of the applied self-interaction correction.},
doi = {10.1103/PhysRevB.91.115143},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 11,
volume = 91,
place = {United States},
year = {Sun Mar 01 00:00:00 EST 2015},
month = {Sun Mar 01 00:00:00 EST 2015}
}