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Phase transitions and mechanical stability of TiO2 polymorphs under high pressure

https://doi.org/10.1016/j.jallcom.2015.01.085
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Theoretical Investigation of CO Adsorption on Clean and Hydroxylated TiO<sub>2</sub>-B (100) Surfaces
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New hollandite oxides: TiO2(H) and K0.06TiO2
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Topotactic Oxidation of Ramsdellite-Type Li0.5TiO2, a New Polymorph of Titanium Dioxide: TiO2(R)
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Nanometer-Size α-PbO <sub>2</sub> -Type TiO <sub>2</sub> in Garnet: A Thermobarometer for Ultrahigh-Pressure Metamorphism
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High-pressure polymorphs of anatase<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">TiO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>
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An Ultradense Polymorph of Rutile with Seven-Coordinated Titanium from the Ries Crater
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The hardest known oxide
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Prediction of electronic, structural and elastic properties of the hardest oxide: TiO<sub>2</sub>
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Mechanical Properties and Electronic Structures of Cotunnite TiO <sub>2</sub>
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High-pressure and high-temperature synthesis of the cubic<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Ti</mml:mi><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>polymorph
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Ab initio prediction of elastic and thermal properties of cubic TiO2
resolves10.1016/j.physb.2008.10.012
First-principles prediction of the hardness of fluorite TiO2
resolves10.1063/1.4730608
Quantum Monte Carlo study of high-pressure cubic TiO2
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First-principles calculations of the phase stability of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">TiO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>
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Unusual compression behavior of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>TiO</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>polymorphs from first principles
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Theoretical and Experimental Evidence for a New Post-Cotunnite Phase of Titanium Dioxide with Significant Optical Absorption
resolves10.1103/PhysRevB.70.115101
Cubic<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">TiO</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>as a potential light absorber in solar-energy conversion
resolves10.1063/1.2731522
Dynamical stability of the hardest known oxide and the cubic solar material: TiO2
resolves10.1103/PhysRevLett.98.035502
Ultrastiff Cubic<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>TiO</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>Identified via First-Principles Calculations
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Correlation between hardness and elastic moduli of the covalent crystals
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Structural, electronic, and dynamical properties of Pca21-TiO <sub>2</sub> by first principles
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Electronic structure and optical properties of fluorite-structure TiO2
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Phase Transition and Thermodynamic Properties of TiO&lt;sub&gt;2&lt;/sub&gt;
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First-principles study of native defects in anatase<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Ti</mml:mi><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>
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First-principles energy band calculation for undoped and S-doped TiO2 with anatase structure
resolves10.1103/PhysRevB.84.094107
Dielectric properties and lattice dynamics of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>α</mml:mi></mml:math>-PbO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow/><mml:mn>2</mml:mn></mml:msub></mml:math>-type TiO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow/><mml:mn>2</mml:mn></mml:msub></mml:math>: The role of soft phonon modes in pressure-induced phase transition to baddeleyite-type TiO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow/><mml:mn>2</mml:mn></mml:msub></mml:math>
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First-Principles Calculations of the Pressure Stability and Elasticity of Dense TiO<sub>2</sub>Phases Using the B3LYP Hybrid Functional
resolves10.1016/0025-5408(80)90076-8
TiO2(B) a new form of titanium dioxide and the potassium octatitanate K2Ti8O17
resolves10.1103/PhysRevB.79.134114
High-pressure behavior of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>TiO</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>as determined by experiment and theory
resolves10.1016/j.jpcs.2008.04.018
Mechanical properties of bulk and nanoscale TiO2 phases
resolves10.1088/0031-8949/89/7/075703
Structural, elastic, electronic and optical properties of various mineral phases of TiO<sub>2</sub>from first-principles calculations
resolves10.1088/1674-1056/17/6/046
First-principles calculations for elastic properties of rutile TiO <sub>2</sub> under pressure
resolves10.1016/j.physb.2011.12.114
Electronic, elastic, optical properties of rutile TiO2 under pressure: A DFT study
resolves10.1016/j.mssp.2014.09.001
Elastic, electronic and optical properties of baddeleyite TiO2 by first-principles
resolves10.1063/1.3617244
DFT+<i>U</i> calculations of crystal lattice, electronic structure, and phase stability under pressure of TiO2 polymorphs
resolves10.1021/ic200349p
First-Principles Study of Lattice Dynamics and Thermodynamics of TiO<sub>2</sub> Polymorphs
resolves10.1524/zkri.220.5.567.65075
First principles methods using CASTEP
resolves10.1103/PhysRevB.46.6671
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
resolves10.1103/PhysRevB.13.5188
Special points for Brillouin-zone integrations
resolves10.1103/PhysRevB.61.7459
Electronic and optical properties of anatase<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">TiO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>
resolves10.1103/PhysRevB.76.235307
First-principles study of the structures and energetics of stoichiometric brookite<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Ti</mml:mi><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>surfaces
resolves10.1103/PhysRevB.76.054115
Crystal structures and elastic properties of superhard<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Ir</mml:mi><mml:msub><mml:mi mathvariant="normal">N</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Ir</mml:mi><mml:msub><mml:mi mathvariant="normal">N</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>from first principles
The 14 references without a DOI — listed, not checked
no DOI — not checked10.1016/j.jallcom.2015.01.085_b0070
no DOI — not checked10.1016/j.jallcom.2015.01.085_b0120
no DOI — not checked10.1016/j.jallcom.2015.01.085_b0125
no DOI — not checked10.1016/j.jallcom.2015.01.085_b0160
no DOI — not checked10.1016/j.jallcom.2015.01.085_b0190
no DOI — not checked10.1016/j.jallcom.2015.01.085_b0260
no DOI — not checked10.1016/j.jallcom.2015.01.085_b0265
no DOI — not checked10.1016/j.jallcom.2015.01.085_b0275
no DOI — not checked10.1016/j.jallcom.2015.01.085_b0305
no DOI — not checked10.1016/j.jallcom.2015.01.085_h0340
no DOI — not checked10.1016/j.jallcom.2015.01.085_b0365
no DOI — not checked10.1016/j.jallcom.2015.01.085_b0375
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no DOI — not checked10.1016/j.jallcom.2015.01.085_b0390
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