First-principles embedded-cluster calculations of the neutral and charged oxygen vacancy at the rutileTiO2(110) surface
出版年份 2015 全文链接
标题
First-principles embedded-cluster calculations of the neutral and charged oxygen vacancy at the rutileTiO2(110) surface
作者
关键词
-
出版物
PHYSICAL REVIEW B
Volume 92, Issue 7, Pages -
出版商
American Physical Society (APS)
发表日期
2015-08-12
DOI
10.1103/physrevb.92.075308
参考文献
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- (2014) Taketoshi Minato CHEMICAL RECORD
- Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework
- (2014) Daniel Berger et al. JOURNAL OF CHEMICAL PHYSICS
- Quasiparticle Level Alignment for Photocatalytic Interfaces
- (2014) Annapaoala Migani et al. Journal of Chemical Theory and Computation
- Direct View at Excess Electrons inTiO2Rutile and Anatase
- (2014) Martin Setvin et al. PHYSICAL REVIEW LETTERS
- First-principles calculations for point defects in solids
- (2014) Christoph Freysoldt et al. REVIEWS OF MODERN PHYSICS
- Band alignment of rutile and anatase TiO2
- (2013) David O. Scanlon et al. NATURE MATERIALS
- Dual behavior of excess electrons in rutile TiO2
- (2013) A. Janotti et al. Physica Status Solidi-Rapid Research Letters
- Finite-Size Supercell Correction for Charged Defects at Surfaces and Interfaces
- (2013) Hannu-Pekka Komsa et al. PHYSICAL REVIEW LETTERS
- Concentration of Vacancies at Metal-Oxide Surfaces: Case Study of MgO(100)
- (2013) Norina A. Richter et al. PHYSICAL REVIEW LETTERS
- Hole Localization and Thermochemistry of Oxidative Dehydrogenation of Aqueous Rutile TiO2(110)
- (2012) Jun Cheng et al. ChemCatChem
- Defects at the (1 1 0) surface of rutile TiO2 from ab initio calculations
- (2012) Tor S. Bjørheim et al. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
- A systematic study of polarons due to oxygen vacancy formation at the rutile TiO2(110) surface by GGA +Uand HSE06 methods
- (2012) Taizo Shibuya et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 andGWwith numeric atom-centered orbital basis functions
- (2012) Xinguo Ren et al. NEW JOURNAL OF PHYSICS
- Distribution of Ti3+ Surface Sites in Reduced TiO2
- (2011) N. Aaron Deskins et al. Journal of Physical Chemistry C
- Tuning the Relative Concentration Ratio of Bulk Defects to Surface Defects in TiO2Nanocrystals Leads to High Photocatalytic Efficiency
- (2011) Ming Kong et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- A surface science perspective on TiO2 photocatalysis
- (2011) Michael A. Henderson SURFACE SCIENCE REPORTS
- Influence of exchange-correlation functionals on dielectric properties of rutile TiO2
- (2010) Bora Lee et al. CURRENT APPLIED PHYSICS
- Modeling the noble metal/TiO2 (110) interface with hybrid DFT functionals: A periodic electrostatic embedded cluster model study
- (2010) Salai Cheettu Ammal et al. JOURNAL OF CHEMICAL PHYSICS
- Synthesis of a metal oxide with a room-temperature photoreversible phase transition
- (2010) Shin-ichi Ohkoshi et al. Nature Chemistry
- Hybrid functional studies of the oxygen vacancy inTiO2
- (2010) A. Janotti et al. PHYSICAL REVIEW B
- Charge Localization Dynamics Induced by Oxygen Vacancies on theTiO2(110)Surface
- (2010) Piotr M. Kowalski et al. PHYSICAL REVIEW LETTERS
- Ab initio molecular simulations with numeric atom-centered orbitals
- (2009) Volker Blum et al. COMPUTER PHYSICS COMMUNICATIONS
- DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations†
- (2009) Johannes Kästner et al. JOURNAL OF PHYSICAL CHEMISTRY A
- A Density Functional Theory + U Study of Oxygen Vacancy Formation at the (110), (100), (101), and (001) Surfaces of Rutile TiO2
- (2009) Benjamin J. Morgan et al. Journal of Physical Chemistry C
- Defect States at theTiO2(110)Surface Probed by Resonant Photoelectron Diffraction
- (2008) P. Krüger et al. PHYSICAL REVIEW LETTERS
- The Role of Interstitial Sites in the Ti3d Defect State in the Band Gap of Titania
- (2008) S. Wendt et al. SCIENCE
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