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publisher = {American Physical Society},
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pages = {792-794},
year = {2008},
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abstract = {Density functional theory of electronic structure is widely
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and sciences. However, for many predicted properties, there
are spectacular failures that can be traced to the
delocalization error and static correlation error of commonly
used approximations. These errors can be characterized and
understood through the perspective of fractional charges and
fractional spins introduced recently. Reducing these errors
will open new frontiers for applications of density functional
theory.},
URL = {http://www.sciencemag.org/content/321/5890/792.abstract},
eprint = {http://www.sciencemag.org/content/321/5890/792.full.pdf},
journal = Science,
}
@article{Conesa2010,
author = {Conesa, Jos{\'e} C.},
title = {The Relevance of Dispersion Interactions for the Stability of
Oxide Phases},
journal = JPCC,
volume = {114},
number = {51},
pages = {22718-22726},
year = {2010},
doi = {10.1021/jp109105g},
URL = {http://pubs.acs.org/doi/abs/10.1021/jp109105g},
eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp109105g}
}
@article{Curnan2014,
author = {Curnan, Matthew T. and Kitchin, John R.},
title = {Effects of Concentration, Crystal Structure, Magnetism, and
Electronic Structure Method on First-Principles Oxygen Vacancy
Formation Energy Trends in Perovskites},
journal = JPCC,
volume = {118},
number = {49},
pages = {28776-28790},
year = {2014},
doi = {10.1021/jp507957n},
URL = {http://dx.doi.org/10.1021/jp507957n},
eprint = {http://dx.doi.org/10.1021/jp507957n}
}
@article{Diebold2003,
title = {The Surface Science of Titanium Dioxide},
journal = SSR,
volume = "48",
number = "5-8",
pages = "53 - 229",
year = "2003",
issn = "0167-5729",
doi = "http://dx.doi.org/10.1016/S0167-5729(02)00100-0",
url =
"http://www.sciencedirect.com/science/article/pii/S0167572902001000",
author = "Ulrike Diebold",
keywords = "Titanium oxide",
keywords = "Scanning tunneling microscopy",
keywords = "Single-crystalline surfaces",
keywords = "Adhesion",
keywords = "Catalysis",
keywords = "Chemisorption",
keywords = "Epitaxy",
keywords = "Growth",
keywords = "Interface states",
keywords = "Photochemistry",
keywords = "Surface relaxation and reconstruction",
keywords = "Surface structure",
keywords = "Morphology",
keywords = "Roughness",
keywords = "Topography"
}
@article{Dompablo2011,
author = "Arroyo-de Dompablo, M. E. and Morales-Garc{\'i}a, A. and
Taravillo, M.",
title = {{DFT+U} Calculations of Crystal Lattice, Electronic Structure,
and Phase Stability Under Pressure of TiO$_{2}$ Polymorphs},
journal = JCP,
year = "2011",
volume = "135",
number = "5",
eid = 054503,
pages = 054503,
url =
"http://scitation.aip.org/content/aip/journal/jcp/135/5/10.1063/1.3617244",
doi = "http://dx.doi.org/10.1063/1.3617244"
}
@article{Dong2014,
year = {2014},
issn = {1432-881X},
journal = TCA,
eid = {1496},
volume = {133},
number = {7},
doi = {10.1007/s00214-014-1496-3},
title = {Theoretical Investigation on RuO$_{2}$ Nanoclusters Adsorbed
on TiO$_{2}$ Rutile (110) and Anatase (101) Surfaces},
url = {http://dx.doi.org/10.1007/s00214-014-1496-3},
publisher = {Springer Berlin Heidelberg},
keywords = {Photocatalysis; Cocatalysts; Ruthenium oxide clusters; Density
functional calculations},
author = {Dong, Hao and Zhang, Lin and Zhou, Xin},
language = {English}
}
@article{Dubrovinsky2001,
title = {Materials Science: The Hardest Known Oxide},
author = {Dubrovinsky, Leonid S and Dubrovinskaia, Natalia A and Swamy,
Varghese and Muscat, Joseph and Harrison, Nicholes M and
Ahuja, Rajeev and Holm, Borja and Johansson, B{\"o}rje},
journal = Nature,
volume = {410},
number = {6829},
pages = {653--654},
year = {2001},
publisher = {Nature Publishing Group},
issn = {0028-0836},
doi = {http://dx.doi.org/10.1038/35070650}
}
@article{Dubrovinskaia2001,
title = {Experimental and Theoretical Identification of a New
High-Pressure TiO$_{2}$ Polymorph},
author = {Dubrovinskaia, Natalia A. and Dubrovinsky, Leonid S. and
Ahuja, Rajeev and Prokopenko, Vitaly B. and Dmitriev, V. and
Weber, H.-P. and Osorio-Guillen, J. M. and Johansson,
B{\"o}rje},
journal = PRL,
volume = {87},
issue = {27},
pages = {275501},
numpages = {4},
year = {2001},
month = {Dec},
publisher = {American Physical Society},
doi = {10.1103/PhysRevLett.87.275501},
url = {http://link.aps.org/doi/10.1103/PhysRevLett.87.275501}
}
@article{Dudarev1998,
title = {Electron-Energy-Loss Spectra and the Structural Stability of
Nickel Oxide: An {LSDA} + $U$ Study},
author = {Dudarev, SL and Botton, GA and Savrasov, SY and Humphreys, CJ
and Sutton, AP},
journal = PRB,
volume = {57},
number = {3},
pages = {1505--1509},
year = {1998}
}
@article{Duin2001,
author = {van Duin, Adri C. T. and Dasgupta, Siddharth and Lorant,
Francois and Goddard, William A.},
title = {Reaxff: A Reactive Force Field for Hydrocarbons},
journal = JPCA,
volume = {105},
number = {41},
pages = {9396-9409},
year = {2001},
doi = {10.1021/jp004368u},
URL = {http://pubs.acs.org/doi/abs/10.1021/jp004368u},
eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp004368u}
}
@article{Fahmi1993,
title = {Theoretical Analysis of the Structures of Titanium Dioxide
Crystals},
author = {Fahmi, Adil and Minot, Christian and Silvi, Bernard and
Caus{\'a}, Mauro},
journal = PRB,
volume = {47},
issue = {18},
pages = {11717--11724},
numpages = {0},
year = {1993},
month = {May},
publisher = {American Physical Society},
doi = {10.1103/PhysRevB.47.11717},
url = {http://link.aps.org/doi/10.1103/PhysRevB.47.11717}
}
@article{Fang2007,
author = {Fang, Jun and Bao, Huizhi and He, Bo and Wang, Fang and Si,
Dejun and Jiang, Zhiquan and Pan, Zhiyun and Wei, Shiqiang and
Huang, Weixin},
title = {Interfacial and Surface Structures of CeO$_{2}$-TiO$_{2}$
Mixed Oxides},
journal = JPCC,
volume = {111},
number = {51},
pages = {19078-19085},
year = {2007},
doi = {10.1021/jp076627m},
URL = {http://pubs.acs.org/doi/abs/10.1021/jp076627m},
eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp076627m}
}
@article{Finazzi2008,
author = "Finazzi, Emanuele and Di Valentin, Cristiana and Pacchioni,
Gianfranco and Selloni, Annabella",
title = {Excess Electron States in Reduced Bulk Anatase TiO$_{2}$:
Comparison of Standard {GGA}, {GGA+U}, and Hybrid {DFT}
Calculations},
journal = JCP,
year = "2008",
volume = "129",
number = "15",
eid = 154113,
pages = "154113-1:9",
url =
"http://scitation.aip.org/content/aip/journal/jcp/129/15/10.1063/1.2996362",
doi = "http://dx.doi.org/10.1063/1.2996362"
}
@article{Francisco2001,
author = {Francisco, Maria Suzana P. and Mastelaro, Valmor R. and
Nascente, Pedro A. P. and Florentino, Ariovaldo O.},
title = {Activity and Characterization By {XPS}, {HR-TEM}, {R}aman
Spectroscopy, and {BET} Surface Area of CuO/CeO$_{2}$-TiO$_{2}$
Catalysts},
journal = JPCB,
volume = {105},
number = {43},
pages = {10515-10522},
year = {2001},
doi = {10.1021/jp0109675},
URL = {http://pubs.acs.org/doi/abs/10.1021/jp0109675},
eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp0109675}
}
@article{Garrity2014,
title = {Pseudopotentials for High-Throughput {DFT} Calculations},
journal = "Computational Materials Science ",
volume = "81",
number = "0",
pages = "446 - 452",
year = "2014",
note = "",
issn = "0927-0256",
doi = "http://dx.doi.org/10.1016/j.commatsci.2013.08.053",
url =
"http://www.sciencedirect.com/science/article/pii/S0927025613005077",
author = "Kevin F. Garrity and Joseph W. Bennett and Karin M. Rabe and
David Vanderbilt",
keywords = "Pseudopotentials",
keywords = "High-throughput",
keywords = "Density functional theory "
}
@article{Gerosa2015,
title = {Electronic Structure and Phase Stability of Oxide
Semiconductors: Performance of Dielectric-Dependent Hybrid
Functional {DFT}, Benchmarked Against $GW$ Band Structure
Calculations and Experiments},
author = "Gerosa, Matteo and Bottani, Carlo Enrico and Caramella, Lucia
and Onida, Giovanni and Di Valentin, Cristiana and Pacchioni,
Gianfranco",
journal = PRB,
volume = {91},
issue = {15},
pages = {155201},
numpages = {15},
year = {2015},
month = {Apr},
publisher = {American Physical Society},
doi = {10.1103/PhysRevB.91.155201},
url = {http://link.aps.org/doi/10.1103/PhysRevB.91.155201}
}
@article{Ghaoui2002,
title = {Inversion Error, Condition Number, and Approximate Inverses of
Uncertain Matrices},
journal = LAA,
volume = "343 - 344",
number = "0",
pages = "171 - 193",
year = "2002",
note = "Special Issue on Structured and Infinite Systems of Linear
equations ",
issn = "0024-3795",
doi = "http://dx.doi.org/10.1016/S0024-3795(01)00273-7",
url =
"http://www.sciencedirect.com/science/article/pii/S0024379501002737",
author = "Laurent El Ghaoui",
keywords = "Structured matrix",
keywords = "Condition number",
keywords = "Linear fractional representation",
keywords = "Semidefinite programming",
keywords = "Vandermonde system",
keywords = "Total least squares "
}
@article{Giannozzi2009,
author = {Paolo Giannozzi and Stefano Baroni and Nicola Bonini and
Matteo Calandra and Roberto Car and Carlo Cavazzoni and Davide
Ceresoli and Guido L Chiarotti and Matteo Cococcioni and
Ismaila Dabo and Andrea Dal Corso and Stefano de Gironcoli and
Stefano Fabris and Guido Fratesi and Ralph Gebauer and Uwe
Gerstmann and Christos Gougoussis and Anton Kokalj and Michele
Lazzeri and Layla Martin-Samos and Nicola Marzari and
Francesco Mauri and Riccardo Mazzarello and Stefano Paolini
and Alfredo Pasquarello and Lorenzo Paulatto and Carlo
Sbraccia and Sandro Scandolo and Gabriele Sclauzero and Ari P
Seitsonen and Alexander Smogunov and Paolo Umari and Renata M
Wentzcovitch},
title = {Quantum Espresso: a Modular and Open-Source Software Project
for Quantum Simulations of Materials},
journal = JPCM,
volume = {21},
number = {39},
pages = {395502},
url = {http://stacks.iop.org/0953-8984/21/i=39/a=395502},
year = {2009},
abstract = {QUANTUM ESPRESSO is an integrated suite of computer codes for
electronic-structure calculations and materials modeling,
based on density-functional theory, plane waves, and
pseudopotentials (norm-conserving, ultrasoft, and
projector-augmented wave). The acronym ESPRESSO stands for
opEn Source Package for Research in Electronic Structure,
Simulation, and Optimization . It is freely available to
researchers around the world under the terms of the GNU
General Public License. QUANTUM ESPRESSO builds upon
newly-restructured electronic-structure codes that have been
developed and tested by some of the original authors of novel
electronic-structure algorithms and applied in the last twenty
years by some of the leading materials modeling groups
worldwide. Innovation and efficiency are still its main focus,
with special attention paid to massively parallel
architectures, and a great effort being devoted to user
friendliness. QUANTUM ESPRESSO is evolving towards a
distribution of independent and interoperable codes in the
spirit of an open-source project, where researchers active in
the field of electronic-structure calculations are encouraged
to participate in the project by contributing their own codes
or by implementing their own ideas into existing codes.}
}
@article{Gorbenko2002,
author = {Gorbenko, O. Yu. and Samoilenkov, S. V. and Graboy, I. E. and
Kaul, A. R.},
title = {Epitaxial Stabilization of Oxides in Thin Films},
journal = CM,
volume = {14},
number = {10},
pages = {4026-4043},
year = {2002},
doi = {10.1021/cm021111v},
URL = {http://pubs.acs.org/doi/abs/10.1021/cm021111v},
eprint = {http://pubs.acs.org/doi/pdf/10.1021/cm021111v}
}
@article{Haines1993,
title = {Phase Transitions in Ruthenium Dioxide Up To 40 {GPa}: Mechanism
for the Rutile-To-Fluorite Phase Transformation and a Model
for the High-Pressure Behavior of Stishovite SiO$_{2}$},
author = {Haines, Julian and L{\'e}ger, J. M.},
journal = PRB,
volume = {48},
issue = {18},
pages = {13344--13350},
numpages = {0},
year = {1993},
month = {Nov},
publisher = {American Physical Society},
doi = {10.1103/PhysRevB.48.13344},
url = {http://link.aps.org/doi/10.1103/PhysRevB.48.13344}
}
@article{Haines1996_1631,
author = {J Haines and J M L{\'e}ger and O Schulte},
title = {The High-Pressure Phase Transition Sequence From the
Rutile-Type Through To the Cotunnite-Type Structure in
PbO$_{2}$},
journal = JPCM,
volume = {8},
number = {11},
pages = {1631},
url = {http://stacks.iop.org/0953-8984/8/i=11/a=009},
year = {1996},
abstract = {Four phase transitions were observed in PbO_{2} under pressure
up to 47 GPa using x-ray diffraction in a diamond anvil
cell. At close to 4 GPa, rutile-structured PbO_{2} underwent a
second-order transition to an orthorhombic, CaCl_{2}-type
phase. Above 7 GPa, this CaCl_{2}-type phase transformed to a
cubic phase with a Pa\overline{3} modified fluorite
structure. A transition to an orthorhombic phase was observed
at 11.4 GPa. The intensities of the diffraction lines in this
orthorhombic phase indicate a displacement of the lead ions
from the fcc positions occupied in the cubic phase. This
orthorhombic phase has similar cell constants (a = 10.027(2)
{\AA}, b = 5.246(1) {\AA}, and c = 5.116(1) {\AA} at 26 GPa)
to the orthorhombic I phase of ZrO_{2} and also that of
HfO_{2}, and could be isostructural. A further transition
began above 29 GPa to a cotunnite-type phase, with space group
Pnam, and Z = 4, and with a = 5.443(18) {\AA}, b = 6.346(17)
{\AA}, and c = 3.368(8) {\AA} at 47 GPa. The coordination
number of the lead ion is 6 in the first two phases, 6 + 2 in
phase III, most probably 7 in phase IV and 9 in phase V. The
volume decreases observed in the three first-order transitions
are 6.9, 1.4, and 7.5% at 7, 11.4, and 29 GPa,
respectively. The two higher-pressure transitions were
reversible, whereas the cubic phase transformed to
{\alpha}-PbO_{2} upon decompression, and this was retained
down to ambient pressure. This is the first time a
cotunnite-type structure has been adopted by a group IVb
dioxide, which has implications for the high-pressure
behaviour of the homologous compounds with smaller cations:
SiO_{2}, GeO_{2}, and SnO_{2}.}
}
@article{Haines1996_629,
author = {Haines, J. and L{\'e}ger, J. M. and Schulte, O.},
title = {Pa$\overline{3}$ Modified Fluorite-Type Structures in Metal
Dioxides At High Pressure},
volume = {271},
number = {5249},
pages = {629-631},
year = {1996},
doi = {10.1126/science.271.5249.629},
abstract = {Rutile-structured SnO2, PbO2, and RuO2 have long been known to
transform to cubic high-pressure phases, for which a fluorite
structure has been assumed. Rietveld refinement results from
x-ray diffraction studies indicated that these phases have a
modified fluorite structure (space group Pa-3). Thus, for
metal dioxides, all known cubic, postrutile phases have the
Pa-3 structure, thereby providing experimental examples of the
high-pressure structure predicted from theoretical
calculations for stishovite (rutile-structured
silica). High-pressure transitions in stishovite may have
profound implications for the geochemistry of the core-mantle
boundary.},
URL = {http://www.sciencemag.org/content/271/5249/629.abstract},
eprint = {http://www.sciencemag.org/content/271/5249/629.full.pdf},
journal = Science
}
@article{Hamad2009,
year = {2009},
issn = {1434-6028},
journal = EPJB,
volume = {70},
number = {2},
doi = {10.1140/epjb/e2009-00218-0},
title = {First-Principle Calculations of Structural and Electronic
Properties of Rutile-Phase Dioxides (MO$_{2}$), M = Ti, V, Ru,
Ir and Sn},
url = {http://dx.doi.org/10.1140/epjb/e2009-00218-0},
publisher = {Springer-Verlag},
keywords = {71.15.Mb Density functional theory, local density
approximation, gradient and other corrections; 71.15.Nc Total
energy and cohesive energy calculations; 71.20.Be Transition
metals and alloys},
author = {Hamad, B. A.},
pages = {163-169}
}
@article{Hamze2012,
author = "Hamze, N. and Dabir, B. and Kalbasi, M. and Derakhshan,
A. A. and Rajabi, L. and Momeni, M. Mohamad",
title = {Synthesis and Characterization of MWCNT-Boehmite/TiO$_{2}$
Nanocomposite As an Excellent Oxidative Catalyst for Diesel
Desulfurization},
journal = JNN,
volume = "2",
number = "3",
year = "2012",
abstract = "This work presents the synthesis and evaluation of three nano
photo catalysts; f-MWCNT/TiO_{2} (P25), f-MWCNT/TiO_{2}
(Synth.) and MWCNT-Boehmite/TiO_{2} (Synth.) for the removal
of Thiophene (T), Benzothiophene (BT) and Dibenzothiophene
(DBT) from diesel. They were characterized by FTIR, XRD and
SEM techniques. The reaction mechanisms involving each of the
catalysts are proposed. The elimination of Thiophen was
achieved very efficiently with all the three catalysts as
compared with the other two sulfur containing
components. MWCNT-Boehmite/TiO_{2} nanocomposite photo
catalyst performed the best in desulfurization process among
the three catalysts used. The removal efficiency of T was
greater than 98\% and that of BT and DBT were about 95\% and
94\% respectively. Over ally, the best eliminating efficiency
was obtained for the synthesized nanocomposite catalyst as
95.7\% within 30 minutes of UV irradiation.",
pages = "234-240",
url =
"http://www.ingentaconnect.com/content/asp/jnan/2012/00000002/00000003/art00003",
doi = "doi:10.1166/jnan.2012.1078",
keyword = "(MWCNTS)-TIO2, DESULFURIZATION, FUNCTIONALIZATION,
MWCNT-BOEHMITE/TIO2 NANOCOMPOSITE, PHOTO CATALYST"
}
@article{Han2011,
author = {Han, Xiaoping and Shao, Guosheng},
title = {Electronic Properties of Rutile TiO$_{2}$ With Nonmetal
Dopants From First Principles},
journal = JPCC,
volume = {115},
number = {16},
pages = {8274-8282},
year = {2011},
doi = {10.1021/jp1106586},
URL = {http://dx.doi.org/10.1021/jp1106586}
}
@article{Han2013,
title = {Limitation and Extrapolation Correction of the Gga+ U
Formalism: a Case Study of Nb-Doped Anatase TiO$_{2}$},
author = {Han, Xiaoping and Song, Kenan and Lu, Liu and Deng, Quanrong
and Xia, Xiaohong and Shao, G},
journal = JPCC,
volume = {1},
number = {23},
pages = {3736--3746},
year = {2013},
publisher = {Royal Society of Chemistry}
}
@article{Hashimoto2005,
title = {TiO$_{2}$ Photocatalysis: {A} Historical Overview and Future
Prospects},
author = {Hashimoto, Kazuhito and Irie, Hiroshi and Fujishima, Akira},
journal = JJAP,
volume = {44},
number = {12R},
pages = {8269},
year = {2005},
publisher = {IOP Publishing}
}
@article{Hautier2012,
title = {Accuracy of Density Functional Theory in Predicting Formation
Energies of Ternary Oxides From Binary Oxides and Its
Implication on Phase Stability},
author = {Hautier, Geoffroy and Ong, Shyue Ping and Jain, Anubhav and
Moore, Charles J. and Ceder, Gerbrand},
journal = PRB,
volume = {85},
issue = {15},
pages = {155208},
numpages = {18},
year = {2012},
month = {Apr},
publisher = {American Physical Society},