Polaron-enhanced giant strain effect on defect formation: The case of oxygen vacancies in rutile TiO2

[1]  J. Lagemaat,et al.  Semiconductor-to-Metal Transition in Rutile TiO2 Induced by Tensile Strain , 2017 .

[2]  Ho Nyung Lee,et al.  Enhancing Perovskite Electrocatalysis through Strain Tuning of the Oxygen Deficiency. , 2016, Journal of the American Chemical Society.

[3]  Hyoungjeen Jeen,et al.  Strain Control of Oxygen Vacancies in Epitaxial Strontium Cobaltite Films , 2016, 1602.04280.

[4]  T. Frauenheim,et al.  Oxygen deficiency in Ti O 2 : Similarities and differences between the Ti self-interstitial and the O vacancy in bulk rutile and anatase , 2015 .

[5]  Y. Nose,et al.  First-principles study of point defects in chalcopyrite ZnSnP 2 , 2014 .

[6]  A. Selloni,et al.  Theoretical studies on anatase and less common TiO2 phases: bulk, surfaces, and nanomaterials. , 2014, Chemical reviews.

[7]  A. Manivannan,et al.  Triplet ground state of the neutral oxygen-vacancy donor in rutileTiO2 , 2014 .

[8]  S. Louie,et al.  First-principles DFT plus GW study of oxygen vacancies in rutile TiO2 , 2014, 1407.5706.

[9]  Georg Kresse,et al.  Direct view at excess electrons in TiO2 rutile and anatase. , 2014, Physical review letters.

[10]  G. Kresse,et al.  Dual behavior of excess electrons in rutile TiO2 , 2012, 1212.5949.

[11]  T. Frauenheim,et al.  Quantitative theory of the oxygen vacancy and carrier self-trapping in bulk TiO 2 , 2012 .

[12]  K. Yasuoka,et al.  A systematic study of polarons due to oxygen vacancy formation at the rutile TiO2(110) surface by GGA + U and HSE06 methods , 2012, Journal of physics. Condensed matter : an Institute of Physics journal.

[13]  F. Liu,et al.  Anisotropic strain enhanced hydrogen solubility in bcc metals: the independence on the sign of strain. , 2012, Physical review letters.

[14]  X. Gong,et al.  Strain Induced Quantum Effect in Semiconductors , 2012 .

[15]  X. Gong,et al.  Strain effect on the diffusion of interstitial Mn in GaAs , 2012, Journal of physics. Condensed matter : an Institute of Physics journal.

[16]  N. Ming,et al.  Strain effect on diffusion properties of oxygen vacancies in bulk and subsurface of rutile TiO2 , 2012 .

[17]  T. Frauenheim,et al.  Polaronic effects in TiO 2 calculated by the HSE06 hybrid functional: Dopant passivation by carrier self-trapping , 2011 .

[18]  Ming Liu,et al.  Epitaxial Strain-Induced Chemical Ordering in La0.5Sr0.5CoO3−δ Films on SrTiO3 , 2011 .

[19]  G. B. Stringfellow,et al.  Strain-enhanced doping in semiconductors: effects of dopant size and charge state. , 2010, Physical review letters.

[20]  Georg Kresse,et al.  Hybrid functional studies of the oxygen vacancy in TiO 2 , 2010 .

[21]  G. Thornton,et al.  Oxygen vacancy origin of the surface band-gap state of TiO2(110). , 2010, Physical review letters.

[22]  G. M. Ribeiro,et al.  Identification of two light-induced charge states of the oxygen vacancy in single-crystalline rutileTiO2 , 2009 .

[23]  N. Ming,et al.  Interplay between external strain and oxygen vacancies on a rutile TiO2(110) Surface. , 2008, Physical review letters.

[24]  B. Hammer,et al.  The Role of Interstitial Sites in the Ti3d Defect State in the Band Gap of Titania , 2008, Science.

[25]  G. Pacchioni,et al.  N-doped TiO2: Theory and experiment , 2007 .

[26]  Artur F Izmaylov,et al.  Influence of the exchange screening parameter on the performance of screened hybrid functionals. , 2006, The Journal of chemical physics.

[27]  Annabella Selloni,et al.  Electronic structure of defect states in hydroxylated and reduced rutile TiO2(110) surfaces. , 2006, Physical review letters.

[28]  A. Zunger,et al.  n -type doping of CuIn Se 2 and CuGa Se 2 , 2005 .

[29]  G. Scuseria,et al.  Hybrid functionals based on a screened Coulomb potential , 2003 .

[30]  G. Kresse,et al.  From ultrasoft pseudopotentials to the projector augmented-wave method , 1999 .

[31]  D. Goodman,et al.  Onset of catalytic activity of gold clusters on titania with the appearance of nonmetallic properties , 1998, Science.

[32]  Kresse,et al.  Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.

[33]  A. Fujishima,et al.  Electrochemical Photolysis of Water at a Semiconductor Electrode , 1972, Nature.

[34]  F. A. Grant.  Properties of Rutile (Titanium Dioxide) , 1959 .

[35]  D. N. Mirlin,et al.  Optical Absorption by Polarons in Rutile (TiO2) Single Crystals , 1968 .