Electronic and magnetic properties of $\mathrm{T}{\mathrm{i}}_{4}{\mathrm{O}}_{7}$ predicted by selfinteractioncorrected 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 atomicorbitalbased selfinteraction 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 TiO phases on stoichiometry. The splitting of titanium t(2g) orbitals is enhanced with increasing oxygen deficiency as TiO 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 selfinteraction 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:
 AC0206CH11357
 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 selfinteractioncorrected 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 selfinteractioncorrected density functional theory. United States. doi:10.1103/PhysRevB.91.115143.
Zhong, X., Rungger, I., Zapol, P., and Heinonen, O.. 2015.
"Electronic and magnetic properties of Ti4O7 predicted by selfinteractioncorrected density functional theory". United States.
doi:10.1103/PhysRevB.91.115143.
@article{osti_1393958,
title = {Electronic and magnetic properties of Ti4O7 predicted by selfinteractioncorrected 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 atomicorbitalbased selfinteraction 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 TiO phases on stoichiometry. The splitting of titanium t(2g) orbitals is enhanced with increasing oxygen deficiency as TiO 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 selfinteraction correction.},
doi = {10.1103/PhysRevB.91.115143},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 11,
volume = 91,
place = {United States},
year = 2015,
month = 3
}

Electronic and magnetic properties of $\mathrm{T}{\mathrm{i}}_{4}{\mathrm{O}}_{7}$ predicted by selfinteractioncorrected density functional theory
Understanding electronic properties of substoichiometric phases of titanium oxide such as Magneli phase Ti _{4}O _{7} is crucial in designing and modeling resistive switching devices. Here we present our study on Magneli phase Ti _{4}O _{7} together with rutile TiO _{2} and Ti _{2}O _{3} using density functional theory methods with atomicorbitalbased selfinteraction 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 inmore »Cited by 5 
Electronic Structure, Phonon Dynamical Properties, and ${\mathrm{CO}}_{2}$ Capture Capability of ${\mathrm{Na}}_{2x}{\mathit{M}}_{x}\mathrm{Zr}{\mathrm{O}}_{3}$ ( $M=\mathrm{Li}$ ,K): DensityFunctional Calculations and Experimental Validations
The electronic structural and phonon properties of Na _{2α}M _{α}ZrO _{3} (M ¼ Li,K, α = ¼ 0.0,0.5,1.0,1.5,2.0) are investigated by firstprinciples densityfunctional theory and phonon dynamics. The thermodynamic properties of CO _{2} absorption and desorption in these materials are also analyzed. With increasing doping level α, the binding energies of Na _{2α}Li _{α}ZrO _{3} are increased while the binding energies of Na _{2α} K _{α}ZrO _{3} are decreased to destabilize the structures. The calculated band structures and density of states also show that, at the same doping level, the doping sites play a significant role in the electronic properties.more »