Electronic and magnetic properties of Ti4O7 predicted by self-interaction-corrected density functional theory

Zhong, X.; Rungger, I.; Zapol, P.; Heinonen, O.

doi:10.1103/PhysRevB.91.115143

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. Furthermore, 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:

Zhong, X. ^[1]; Rungger, I. ^[2]; Zapol, P. ^[1]; Heinonen, O. ^[3]

Argonne National Lab. (ANL), Lemont, IL (United States)
Trinity College, Dublin (Ireland)
Argonne National Lab. (ANL), Lemont, IL (United States); Northwestern Univ., Evanston, IL (United States)

Publication Date:: Sun Mar 15 00:00:00 EDT 2015

Research Org.:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); Materials Sciences and Engineering Division; Argonne National Laboratory, Argonne Leadership Computing Facility

OSTI Identifier:: 1352512

Alternate Identifier(s):: OSTI ID: 1181001

Grant/Contract Number:: AC02-06CH11357

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review. B, Condensed Matter and Materials Physics

Additional Journal Information:: Journal Volume: 91; Journal Issue: 11; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

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.

Copy to clipboard


                    Zhong, X., Rungger, I., Zapol, P., & Heinonen, O. Electronic and magnetic properties of Ti4O7 predicted by self-interaction-corrected density functional theory.  United States.  https://doi.org/10.1103/PhysRevB.91.115143

Copy to clipboard


                    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.  https://doi.org/10.1103/PhysRevB.91.115143.  https://www.osti.gov/servlets/purl/1352512.

Copy to clipboard


                    
@article{osti_1352512,

  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 t2g orbitals is enhanced with increasing oxygen deficiency as Ti-O is reduced. Furthermore, 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 15 00:00:00 EDT 2015},

  month        = {Sun Mar 15 00:00:00 EDT 2015}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Accepted Manuscript (DOE)

Publisher's Version of Record

https://doi.org/10.1103/PhysRevB.91.115143

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 15 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

A low-cost, high-efficiency solar cell based on dye-sensitized colloidal TiO₂ films
journal, October 1991

O'Regan, Brian; Grätzel, Michael
Nature, Vol. 353, Issue 6346, p. 737-740
DOI: 10.1038/353737a0

TiO ₂ Photocatalysis: A Historical Overview and Future Prospects
journal, December 2005

Hashimoto, Kazuhito; Irie, Hiroshi; Fujishima, Akira
Japanese Journal of Applied Physics, Vol. 44, Issue 12
DOI: 10.1143/JJAP.44.8269

The missing memristor found
journal, May 2008

Strukov, Dmitri B.; Snider, Gregory S.; Stewart, Duncan R.
Nature, Vol. 453, Issue 7191
DOI: 10.1038/nature06932

Memristive switching mechanism for metal/oxide/metal nanodevices
journal, June 2008

Yang, J. Joshua; Pickett, Matthew D.; Li, Xuema
Nature Nanotechnology, Vol. 3, Issue 7
DOI: 10.1038/nnano.2008.160

Emerging memories: resistive switching mechanisms and current status
journal, June 2012

Jeong, Doo Seok; Thomas, Reji; Katiyar, R. S.
Reports on Progress in Physics, Vol. 75, Issue 7
DOI: 10.1088/0034-4885/75/7/076502

Direct Identification of the Conducting Channels in a Functioning Memristive Device
journal, June 2010

Strachan, John Paul; Pickett, Matthew D.; Yang, J. Joshua
Advanced Materials, Vol. 22, Issue 32, p. 3573-3577
DOI: 10.1002/adma.201000186

Electronic correlation effects in reduced rutile ${TiO}_{2}$ within the $LDA + U$ method
journal, September 2010

Park, Seong-Geon; Magyari-Köpe, Blanka; Nishi, Yoshio
Physical Review B, Vol. 82, Issue 11
DOI: 10.1103/PhysRevB.82.115109

First principles modeling of charged oxygen vacancy filaments in reduced TiO 2 –implications to the operation of non-volatile memory devices
journal, July 2013

Zhao, Liang; Park, Seong-Geon; Magyari-Köpe, Blanka
Mathematical and Computer Modelling, Vol. 58, Issue 1-2
DOI: 10.1016/j.mcm.2012.11.009

Atomic structure of conducting nanofilaments in TiO2 resistive switching memory
journal, January 2010

Kwon, Deok-Hwang; Kim, Kyung Min; Jang, Jae Hyuck
Nature Nanotechnology, Vol. 5, Issue 2
DOI: 10.1038/nnano.2009.456

Metal/TiO2 interfaces for memristive switches
journal, January 2011

Yang, J. Joshua; Strachan, John Paul; Miao, Feng
Applied Physics A, Vol. 102, Issue 4
DOI: 10.1007/s00339-011-6265-8

Photocatalysis on TiO2 Surfaces: Principles, Mechanisms, and Selected Results
journal, May 1995

Linsebigler, Amy L.; Lu, Guangquan.; Yates, John T.
Chemical Reviews, Vol. 95, Issue 3
DOI: 10.1021/cr00035a013

The electronic structure and optical response of rutile, anatase and brookite TiO ₂
journal, April 2012

Landmann, M.; Rauls, E.; Schmidt, W. G.
Journal of Physics: Condensed Matter, Vol. 24, Issue 19
DOI: 10.1088/0953-8984/24/19/195503

First-principles study of point defects in rutile $Ti O_{2 - x}$
journal, May 2006

Cho, Eunae; Han, Seungwu; Ahn, Hyo-Shin
Physical Review B, Vol. 73, Issue 19
DOI: 10.1103/PhysRevB.73.193202

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
Physical Review B, Vol. 57, Issue 3, p. 1505-1509
DOI: 10.1103/PhysRevB.57.1505

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
The Journal of Chemical Physics, Vol. 118, Issue 18
DOI: 10.1063/1.1564060

Quantitative theory of the oxygen vacancy and carrier self-trapping in bulk TiO $_{2}$
journal, November 2012

Deák, Peter; Aradi, Bálint; Frauenheim, Thomas
Physical Review B, Vol. 86, Issue 19
DOI: 10.1103/PhysRevB.86.195206

Metal-insulator transitions in ${Ti}_{4}$ $O_{7}$ single crystals: Crystal characterization, specific heat, and electron paramagnetic resonance
journal, August 1976

Lakkis, S.; Schlenker, C.; Chakraverty, B. K.
Physical Review B, Vol. 14, Issue 4
DOI: 10.1103/PhysRevB.14.1429

Anomalous State Sandwiched between Fermi Liquid and Charge Ordered Mott-Insulating Phases of ${Ti}_{4} O_{7}$
journal, March 2010

Taguchi, M.; Chainani, A.; Matsunami, M.
Physical Review Letters, Vol. 104, Issue 10
DOI: 10.1103/PhysRevLett.104.106401

Charge order and spin-singlet pair formation in Ti ₄ O ₇
journal, November 2006

Leonov, I.; Yaresko, A. N.; Antonov, V. N.
Journal of Physics: Condensed Matter, Vol. 18, Issue 48
DOI: 10.1088/0953-8984/18/48/022

Electronic and magnetic properties of the different phases of Ti $_{4}$ O $_{7}$ from density functional theory
journal, October 2011

Weissmann, Mariana; Weht, Ruben
Physical Review B, Vol. 84, Issue 14
DOI: 10.1103/PhysRevB.84.144419

Electronic structure of the ${Ti}_{4} O_{7}$ Magnéli phase
journal, June 2009

Liborio, Leandro; Mallia, Giuseppe; Harrison, Nicholas
Physical Review B, Vol. 79, Issue 24
DOI: 10.1103/PhysRevB.79.245133

Elastic Constants and the Electrical Transition in ${Ti}_{2}$ $O_{3}$
journal, June 1973

Chi, T. C.; Sladek, R. J.
Physical Review B, Vol. 7, Issue 12
DOI: 10.1103/PhysRevB.7.5080

Electronic and magnetic properties of Ti ₂ O ₃ , Cr ₂ O ₃ , and Fe ₂ O ₃ calculated by the screened exchange hybrid density functional
journal, July 2012

Guo, Yuzheng; Clark, Stewart J.; Robertson, John
Journal of Physics: Condensed Matter, Vol. 24, Issue 32
DOI: 10.1088/0953-8984/24/32/325504

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

Archer, T.; Pemmaraju, C. D.; Sanvito, S.
Physical Review B, Vol. 84, Issue 11
DOI: 10.1103/PhysRevB.84.115114

The SIESTA method for ab initio order- N materials simulation
journal, March 2002

Soler, José M.; Artacho, Emilio; Gale, Julian D.
Journal of Physics: Condensed Matter, Vol. 14, Issue 11
DOI: 10.1088/0953-8984/14/11/302

Efficient pseudopotentials for plane-wave calculations
journal, January 1991

Troullier, N.; Martins, José Luriaas
Physical Review B, Vol. 43, Issue 3
DOI: 10.1103/PhysRevB.43.1993

Twinning in Ti ₄ O ₇
journal, October 1976

Hodeau, J. L.; Marezio, M.; Schlenker, C.
Journal of Applied Crystallography, Vol. 9, Issue 5
DOI: 10.1107/S0021889876011680

Structural aspects of the metal-insulator transitions in Ti4O7
journal, February 1973

Marezio, M.; McWhan, D. B.; Dernier, P. D.
Journal of Solid State Chemistry, Vol. 6, Issue 2
DOI: 10.1016/0022-4596(73)90184-9

The surface science of titanium dioxide
journal, January 2003

Diebold, Ulrike
Surface Science Reports, Vol. 48, Issue 5-8
DOI: 10.1016/S0167-5729(02)00100-0

The crystal structures of Ti2O3, a semiconductor, and (Ti0.900V0.100)2O3, a semimetal
journal, March 1974

Robinson, William R.
Journal of Solid State Chemistry, Vol. 9, Issue 3
DOI: 10.1016/0022-4596(74)90082-6

Optimal meshes for integrals in real- and reciprocal-space unit cells
journal, June 1992

Moreno, Juana; Soler, José M.
Physical Review B, Vol. 45, Issue 24
DOI: 10.1103/PhysRevB.45.13891

Charge Localization at Metal-Insulator Transitions in ${Ti}_{4}$ $O_{7}$ and $V_{4}$ $O_{7}$
journal, May 1972

Marezio, M.; McWhan, D. B.; Dernier, P. D.
Physical Review Letters, Vol. 28, Issue 21
DOI: 10.1103/PhysRevLett.28.1390

Charge order, orbital order, and electron localization in the Magnéli phase Ti4O7
journal, May 2004

Eyert, V.; Schwingenschlögl, U.; Eckern, U.
Chemical Physics Letters, Vol. 390, Issue 1-3
DOI: 10.1016/j.cplett.2004.04.015

Influence of the exchange screening parameter on the performance of screened hybrid functionals
journal, December 2006

Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F.
The Journal of Chemical Physics, Vol. 125, Issue 22
DOI: 10.1063/1.2404663

Ab initio molecular simulations with numeric atom-centered orbitals
journal, November 2009

Blum, Volker; Gehrke, Ralf; Hanke, Felix
Computer Physics Communications, Vol. 180, Issue 11
DOI: 10.1016/j.cpc.2009.06.022

Generalized Gradient Approximation Made Simple
journal, October 1996

Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
DOI: 10.1103/PhysRevLett.77.3865

Variational pseudo-self-interaction-corrected density functional approach to the ab initio description of correlated solids and molecules
journal, November 2011

Filippetti, A.; Pemmaraju, C. D.; Sanvito, S.
Physical Review B, Vol. 84, Issue 19
DOI: 10.1103/PhysRevB.84.195127

Works referencing / citing this record:

Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: the Ti ₄ O ₇ Magnéli phase
journal, January 2016

Benali, Anouar; Shulenburger, Luke; Krogel, Jaron T.
Physical Chemistry Chemical Physics, Vol. 18, Issue 27
DOI: 10.1039/c6cp02067d

QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids
text, January 2018

Kim, Jeongnim; Baczewski, Andrew; Beaudet, Todd D.
arXiv
DOI: 10.48550/arxiv.1802.06922

Similar Records in DOE PAGES and OSTI.GOV collections:

Electronic and magnetic properties of $T i_{4} O_{7}$ predicted by self-interaction-corrected density functional theory

Journal Article Zhong, X. ; Rungger, I. ; Zapol, P. ; ... - Physical Review. B, Condensed Matter and Materials Physics

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.more »« less
https://doi.org/10.1103/PhysRevB.91.115143
Tipping the magnetic instability in paramagnetic $S r_{3} R u_{2} O_{7}$ by Fe impurities [Tipping the magnetic instability in paramagnetic $S r_{3} R u_{2} O_{7}$ by modest Fe substitution]

Journal Article Zhu, M. ; Wang, Y. ; Li, P. G. ; ... - Physical Review B

We report the magnetic and electronic properties of the bilayer ruthenate Sr₃Ru₂O₇ upon Fe substitution for Ru. We find that Sr₃(Ru_1-xFe_x)₂O₇ shows spin-glass-like phase below 4 K for x = 0.01 and commensurate E-type antiferromagnetically ordered insulating ground state characterized by the propagation vector q_c = (0.25 0.25 0) for x ≥ 0.03, in contrast to the paramagnetic metallic state in the parent compound with strong spin fluctuations occurring at wave vectors q = (0.09 0 0) and (0.25 0 0). The observed antiferromagnetic ordering is quasitwo-dimensional with very short correlation length along the c axis, a feature similar tomore »« less
Cited by 4
https://doi.org/10.1103/PhysRevB.95.174430

Full Text Available
Spatial inhomogeneity and the metal-insulator transition in ${Ca}_{3} ({Ru}_{1 - x} {Ti}_{x})_{2} O_{7}$

Journal Article Lechermann, Frank ; Han, Qiang ; Millis, Andrew J. - Physical Review Research

Turning a pristine Mott insulator into a correlated metal by chemical doping is a common procedure in strongly correlated materials physics, e.g., underlying the phenomenology of high-T_c cuprates. The ruthenate bilayer compound Ca₃Ru₂O₇ is a prominent example of a reversed case, namely, a correlated metal at stoichiometry that realizes a transition into an insulating state via Ti doping. We here investigate this puzzling metal-insulator transition (MIT) by first-principles many-body theory and elucidate a challenging interplay between electronic correlations and symmetry breaking on the Ru sublattice. While average effects on the Ca₃Ru₂O₇ crystal structure are still relevant, the key to themore »« less
https://doi.org/10.1103/PhysRevResearch.2.033490
Raman scattering study of spin-density-wave-induced anisotropic electronic properties in $A {Fe}_{2} {As}_{2}$ ( $A = Ca$ , Eu)

Journal Article Zhang, W. -L. ; Yin, Z. P. ; Ignatov, A. ; ... - Physical Review B

We present a polarization-resolved and temperature-dependent Raman scattering study of AFe₂As₂ (A = Ca, Eu). In the spin-density-wave phase, spectral weight redistribution is observed in the fully symmetric and nonsymmetric scattering channels at different energies. An anisotropic Raman response is observed in the fully symmetric channel in spontaneously detwinned CaFe₂As₂ samples. We calculate the orbital-resolved electronic structures using a combination of density functional theory and dynamical mean field theory. We identify the electronic transitions corresponding to these two spectral features and find that the anisotropic Raman response originates from the lifted degeneracy of the d_xz/yz orbitals in the broken-symmetry phase.
https://doi.org/10.1103/PhysRevB.93.205106
Suppression of the antiferromagnetic metallic state in the pressurized $MnB i_{2} T e_{4}$ single crystal

Journal Article Chen, K. Y. ; Yan, Jiaqiang ; Parker, David S. ; ... - Physical Review Materials

We smore »« less
Cited by 44
https://doi.org/10.1103/PhysRevMaterials.3.094201

Full Text Available

Similar Records

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

Abstract

Citation Formats

A low-cost, high-efficiency solar cell based on dye-sensitized colloidal TiO2 films journal, October 1991

TiO 2 Photocatalysis: A Historical Overview and Future Prospects journal, December 2005

The missing memristor found journal, May 2008

Memristive switching mechanism for metal/oxide/metal nanodevices journal, June 2008

Emerging memories: resistive switching mechanisms and current status journal, June 2012

Direct Identification of the Conducting Channels in a Functioning Memristive Device journal, June 2010

Electronic correlation effects in reduced rutile TiO 2 within the LDA + U method journal, September 2010

First principles modeling of charged oxygen vacancy filaments in reduced TiO 2 –implications to the operation of non-volatile memory devices journal, July 2013

Atomic structure of conducting nanofilaments in TiO2 resistive switching memory journal, January 2010

Metal/TiO2 interfaces for memristive switches journal, January 2011

Photocatalysis on TiO2 Surfaces: Principles, Mechanisms, and Selected Results journal, May 1995

The electronic structure and optical response of rutile, anatase and brookite TiO 2 journal, April 2012

First-principles study of point defects in rutile Ti O 2 − x journal, May 2006

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal, January 1998

Hybrid functionals based on a screened Coulomb potential journal, May 2003

Quantitative theory of the oxygen vacancy and carrier self-trapping in bulk TiO 2 journal, November 2012

Metal-insulator transitions in Ti 4 O 7 single crystals: Crystal characterization, specific heat, and electron paramagnetic resonance journal, August 1976

Anomalous State Sandwiched between Fermi Liquid and Charge Ordered Mott-Insulating Phases of Ti 4 O 7 journal, March 2010

Charge order and spin-singlet pair formation in Ti 4 O 7 journal, November 2006

Electronic and magnetic properties of the different phases of Ti 4 O 7 from density functional theory journal, October 2011

Electronic structure of the Ti 4 O 7 Magnéli phase journal, June 2009

Elastic Constants and the Electrical Transition in Ti 2 O 3 journal, June 1973

Electronic and magnetic properties of Ti 2 O 3 , Cr 2 O 3 , and Fe 2 O 3 calculated by the screened exchange hybrid density functional journal, July 2012

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

The SIESTA method for ab initio order- N materials simulation journal, March 2002

Efficient pseudopotentials for plane-wave calculations journal, January 1991

Twinning in Ti 4 O 7 journal, October 1976

Structural aspects of the metal-insulator transitions in Ti4O7 journal, February 1973

The surface science of titanium dioxide journal, January 2003

The crystal structures of Ti2O3, a semiconductor, and (Ti0.900V0.100)2O3, a semimetal journal, March 1974

Optimal meshes for integrals in real- and reciprocal-space unit cells journal, June 1992

Charge Localization at Metal-Insulator Transitions in Ti 4 O 7 and V 4 O 7 journal, May 1972

Charge order, orbital order, and electron localization in the Magnéli phase Ti4O7 journal, May 2004

Influence of the exchange screening parameter on the performance of screened hybrid functionals journal, December 2006

Ab initio molecular simulations with numeric atom-centered orbitals journal, November 2009

Generalized Gradient Approximation Made Simple journal, October 1996

Variational pseudo-self-interaction-corrected density functional approach to the ab initio description of correlated solids and molecules journal, November 2011

Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: the Ti 4 O 7 Magnéli phase journal, January 2016

QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids text, January 2018

Title: Electronic and magnetic properties of $T i_{4} O_{7}$ predicted by self-interaction-corrected density functional theory

A low-cost, high-efficiency solar cell based on dye-sensitized colloidal TiO₂ films
journal, October 1991

TiO ₂ Photocatalysis: A Historical Overview and Future Prospects
journal, December 2005

The missing memristor found
journal, May 2008

Memristive switching mechanism for metal/oxide/metal nanodevices
journal, June 2008

Emerging memories: resistive switching mechanisms and current status
journal, June 2012

Direct Identification of the Conducting Channels in a Functioning Memristive Device
journal, June 2010

Electronic correlation effects in reduced rutile ${TiO}_{2}$ within the $LDA + U$ method
journal, September 2010

First principles modeling of charged oxygen vacancy filaments in reduced TiO 2 –implications to the operation of non-volatile memory devices
journal, July 2013

Atomic structure of conducting nanofilaments in TiO2 resistive switching memory
journal, January 2010

Metal/TiO2 interfaces for memristive switches
journal, January 2011

Photocatalysis on TiO2 Surfaces: Principles, Mechanisms, and Selected Results
journal, May 1995

The electronic structure and optical response of rutile, anatase and brookite TiO ₂
journal, April 2012

First-principles study of point defects in rutile $Ti O_{2 - x}$
journal, May 2006

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

Quantitative theory of the oxygen vacancy and carrier self-trapping in bulk TiO $_{2}$
journal, November 2012

Metal-insulator transitions in ${Ti}_{4}$ $O_{7}$ single crystals: Crystal characterization, specific heat, and electron paramagnetic resonance
journal, August 1976

Anomalous State Sandwiched between Fermi Liquid and Charge Ordered Mott-Insulating Phases of ${Ti}_{4} O_{7}$
journal, March 2010

Charge order and spin-singlet pair formation in Ti ₄ O ₇
journal, November 2006

Electronic and magnetic properties of the different phases of Ti $_{4}$ O $_{7}$ from density functional theory
journal, October 2011

Electronic structure of the ${Ti}_{4} O_{7}$ Magnéli phase
journal, June 2009

Elastic Constants and the Electrical Transition in ${Ti}_{2}$ $O_{3}$
journal, June 1973

Electronic and magnetic properties of Ti ₂ O ₃ , Cr ₂ O ₃ , and Fe ₂ O ₃ calculated by the screened exchange hybrid density functional
journal, July 2012

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

The SIESTA method for ab initio order- N materials simulation
journal, March 2002

Efficient pseudopotentials for plane-wave calculations
journal, January 1991

Twinning in Ti ₄ O ₇
journal, October 1976

Structural aspects of the metal-insulator transitions in Ti4O7
journal, February 1973

The surface science of titanium dioxide
journal, January 2003

The crystal structures of Ti2O3, a semiconductor, and (Ti0.900V0.100)2O3, a semimetal
journal, March 1974

Optimal meshes for integrals in real- and reciprocal-space unit cells
journal, June 1992

Charge Localization at Metal-Insulator Transitions in ${Ti}_{4}$ $O_{7}$ and $V_{4}$ $O_{7}$
journal, May 1972

Charge order, orbital order, and electron localization in the Magnéli phase Ti4O7
journal, May 2004

Influence of the exchange screening parameter on the performance of screened hybrid functionals
journal, December 2006

Ab initio molecular simulations with numeric atom-centered orbitals
journal, November 2009

Generalized Gradient Approximation Made Simple
journal, October 1996

Variational pseudo-self-interaction-corrected density functional approach to the ab initio description of correlated solids and molecules
journal, November 2011

Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: the Ti ₄ O ₇ Magnéli phase
journal, January 2016

QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids
text, January 2018