Journal ArticleDOI
Band offsets at the epitaxial anatase TiO2/n-SrTiO3(001) interface
Scott A. Chambers,Scott A. Chambers,Takeo Ohsawa,Chong M. Wang,Igor Lyubinetsky,John E. Jaffe +5 more
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TLDR
In this article, the authors used high-energy resolution X-ray photoelectron spectroscopy to measure valence band offsets at the epitaxial anatase TiO 2 (0,0,1)/ n -SrTiO 3 (0,0, 1) heterojunction prepared by molecular beam epitaxy.About:
This article is published in Surface Science.The article was published on 2009-03-01. It has received 47 citations till now. The article focuses on the topics: Band gap & Band offset.read more
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Visible-light driven heterojunction photocatalysts for water splitting – a critical review
TL;DR: Li et al. as mentioned in this paper provided an overview of the concept of heterojunction construction and more importantly, the current state-of-the-art for the efficient, visible-light driven junction water splitting photo(electro)catalysts reported over the past ten years.
Journal ArticleDOI
Energy Band Alignment between Anatase and Rutile TiO2
Verena Pfeifer,Paul Erhart,Shunyi Li,Karsten Rachut,Jan Morasch,Joachim Brötz,Philip Reckers,Thomas Mayer,Sven Rühle,Arie Zaban,Iván Mora Seró,Juan Bisquert,Wolfram Jaegermann,Andreas Klein +13 more
TL;DR: Using photoelectron spectroscopy, the interface formation of anatase and rutile TiO2 with RuO2 and tin-doped indium oxide (ITO) is studied in this paper.
Journal ArticleDOI
Epitaxial Growth and Properties of Doped Transition Metal and Complex Oxide Films
TL;DR: The detailed science and technology of crystalline oxide film growth using vacuum methods is reviewed and discussed with an eye toward gaining fundamental insights into the relationships between growth process and parameters, film and interface structure and composition, and electronic, magnetic and photochemical properties.
Journal ArticleDOI
Thermodynamic instability at the stoichiometric LaAlO3/SrTiO3(001) interface.
TL;DR: Stoichiometric epitaxial LaAlO (3) grown on TiO(2)-terminated SrTiO(3)(001) by off-axis pulsed laser deposition is shown to exhibit strong cation intermixing, corroborated by classical and quantum mechanical calculations of the relative stabilities of abrupt and intermixed interface configurations.
Journal ArticleDOI
Topotactic Epitaxy of SrTiO3 Mesocrystal Superstructures with Anisotropic Construction for Efficient Overall Water Splitting.
Peng Zhang,Tomoya Ochi,Mamoru Fujitsuka,Yasuhiro Kobori,Tetsuro Majima,Takashi Tachikawa,Takashi Tachikawa +6 more
TL;DR: Temporal and spatial spectroscopic observations revealed that the synergy of the efficient electron flow along the internal nanocube network and efficient collection at the larger external cubes produces remarkably long-lived charges for enhanced photocatalysis.
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
Journal ArticleDOI
Projector augmented-wave method
TL;DR: An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way and can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function.
Journal ArticleDOI
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: A detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set is presented in this article. But this is not a comparison of our algorithm with the one presented in this paper.
Journal ArticleDOI
Ab initio molecular dynamics for liquid metals.
Georg Kresse,Jürgen Hafner +1 more
TL;DR: In this paper, the authors present an ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local density approximation.
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
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