Ab initio DFT+U analysis of oxygen transport in LaCoO3: the effect of Co3+ magnetic states
出版年份 2014 全文链接
标题
Ab initio DFT+U analysis of oxygen transport in LaCoO3: the effect of Co3+ magnetic states
作者
关键词
-
出版物
Journal of Materials Chemistry A
Volume 2, Issue 21, Pages 8060-8074
出版商
Royal Society of Chemistry (RSC)
发表日期
2014-04-09
DOI
10.1039/c4ta00801d
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Ab Initio DFT+U Analysis of Oxygen Vacancy Formation and Migration in La1-xSrxFeO3-δ (x = 0, 0.25, 0.50)
- (2013) Andrew M. Ritzmann et al. CHEMISTRY OF MATERIALS
- Tuning the Spin State in LaCoO3 Thin Films for Enhanced High-Temperature Oxygen Electrocatalysis
- (2013) Wesley T. Hong et al. Journal of Physical Chemistry Letters
- Combined theoretical and experimental analysis of processes determining cathode performance in solid oxide fuel cells
- (2013) M. M. Kuklja et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Electronic structures and phonon free energies of LaCoO3using hybrid-exchange density functional theory
- (2013) S. Mukhopadhyay et al. PHYSICAL REVIEW B
- Oxygen vacancy formation energies in Sr-doped complex perovskites: ab initio thermodynamic study
- (2013) Denis Gryaznov et al. SOLID STATE IONICS
- Ab initio evaluation of oxygen diffusivity in LaFeO3: the role of lanthanum vacancies
- (2013) Andrew M. Ritzmann et al. MRS Communications
- The first-principles treatment of the electron-correlation and spin–orbital effects in uranium mononitride nuclear fuels
- (2012) Denis Gryaznov et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Formation and migration of oxygen vacancies in La1−xSrxCo1−yFeyO3−δperovskites: insight from ab initio calculations and comparison with Ba1−xSrxCo1−yFeyO3−δ
- (2012) Yuri A. Mastrikov et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Electronic states and magnetic structure at the Co3O4(110) surface: A first-principles study
- (2012) Jia Chen et al. PHYSICAL REVIEW B
- Oxygen-vacancy formation in LaMO3 (M=Ti, V, Cr, Mn, Fe, Co, Ni) calculated at both GGA and GGA+U levels
- (2011) Wen Lai Huang et al. COMPUTATIONAL MATERIALS SCIENCE
- Quantum-mechanics-based design principles for solid oxide fuel cell cathode materials
- (2011) Michele Pavone et al. Energy & Environmental Science
- VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data
- (2011) Koichi Momma et al. JOURNAL OF APPLIED CRYSTALLOGRAPHY
- Electronic structure, X-ray absorption, and optical spectroscopy of LaCoO3 in the ground-state and excited-states
- (2011) A. Laref et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Extended reaction zone of La0.6Sr0.4Co0.2Fe0.8O3 cathode for solid oxide fuel cell
- (2011) Zigui Lu et al. JOURNAL OF POWER SOURCES
- Carbon monoxide-fueled solid oxide fuel cell
- (2010) Michael Homel et al. JOURNAL OF POWER SOURCES
- Magnetic Excitation and Phonon Dispersion in LaCoO3Compound
- (2010) Amel Laref et al. JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
- First-principle calculations of anomalous spin-state excitation in LaCoO3
- (2010) A. Laref et al. MATERIALS CHEMISTRY AND PHYSICS
- Hybrid density-functional calculations of phonons inLaCoO3
- (2010) Denis Gryaznov et al. PHYSICAL REVIEW B
- The diffusion of oxygen and ion transport in lanthanum cobaltite LaCoO3-δ
- (2010) D. S. Tsvetkov et al. Russian Journal of Physical Chemistry A
- High performance solid oxide fuel cell operating on dry gasified coal
- (2009) Turgut M. Gür et al. JOURNAL OF POWER SOURCES
- Spin-state transition and spin-polaron physics in cobalt oxide perovskites:ab initioapproach based on quantum chemical methods
- (2009) L Hozoi et al. NEW JOURNAL OF PHYSICS
- First-principles study for low-spinLaCoO3with a structurally consistent HubbardU
- (2009) Han Hsu et al. PHYSICAL REVIEW B
- GGA+Ucalculations of correlated spin excitations inLaCoO3
- (2009) Karel Knížek et al. PHYSICAL REVIEW B
- Erratum: First-principles characterization of Ni diffusion kinetics inβ−NiAl[Phys. Rev. B78, 184105 (2008)]
- (2009) Kristen A. Marino et al. PHYSICAL REVIEW B
- Ab initioenergetics ofLaBO3(001)(B=Mn, Fe, Co, and Ni) for solid oxide fuel cell cathodes
- (2009) Yueh-Lin Lee et al. PHYSICAL REVIEW B
- VESTA: a three-dimensional visualization system for electronic and structural analysis
- (2008) Koichi Momma et al. JOURNAL OF APPLIED CRYSTALLOGRAPHY
- Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations
- (2008) Nicholas J. Mosey et al. JOURNAL OF CHEMICAL PHYSICS
- Atomic-Scale Insight into LaFeO3Perovskite: Defect Nanoclusters and Ion Migration
- (2008) Alison Jones et al. Journal of Physical Chemistry C
- First-principles characterization of Ni diffusion kinetics inβ-NiAl
- (2008) Kristen A. Marino et al. PHYSICAL REVIEW B
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExplorePublish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn More