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。Accuracy of DFT computed oxygen-vacancy formation energies and high-throughput search of solar thermochemical water-splitting compounds
Bianca Baldassarri et al.
PHYSICAL REVIEW MATERIALS (2023)
Toward a Consistent Prediction of Defect Chemistry in CeO2
Xingfan Zhang et al.
CHEMISTRY OF MATERIALS (2023)
Experimental protocols for the assessment of redox thermodynamics of nonstoichiometric oxides: A case study of YMnO3-δ
Xin Qian et al.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY (2022)
Electrifying membranes to deliver hydrogen An electrochemical membrane reactor enables efficient hydrogen generation
Arthur J. Shih et al.
SCIENCE (2022)
Impact of La doping on the thermochemical heat storage properties of CaMnO3-δ
Emanuela Mastronardo et al.
JOURNAL OF ENERGY STORAGE (2021)
CeTi2O6-A Promising Oxide for Solar Thermochemical Hydrogen Production
S. Shahab Naghavi et al.
ACS APPLIED MATERIALS & INTERFACES (2020)
Evaluating optimal U for 3d transition-metal oxides within the SCAN plus U framework
Olivia Y. Long et al.
PHYSICAL REVIEW MATERIALS (2020)
Ultrafast Formation of Small Polarons and the Optical Gap in CeO2
Jacopo Stefano Pelli Cresi et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)
Strain-induced magnetic transition in CaMnO3 ultrathin films
A. Lopez Pedroso et al.
PHYSICAL REVIEW B (2020)
The favourable thermodynamic properties of Fe-doped CaMnO3 for thermochemical heat storage
Emanuela Mastronardo et al.
JOURNAL OF MATERIALS CHEMISTRY A (2020)
Symmetry-breaking polymorphous descriptions for correlated materials without interelectronic U
Yubo Zhang et al.
PHYSICAL REVIEW B (2020)
Comment on Regularized SCAN functional [J. Chem. Phys. 150, 161101 (2019)]
D. Mejia-Rodriguez et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Mott gapping in 3d ABO3 perovskites without Mott-Hubbard interelectronic repulsion energy U
Julien Varignon et al.
PHYSICAL REVIEW B (2019)
Performance of the strongly constrained and appropriately normed density functional for solid-state materials
Eric B. Isaacs et al.
PHYSICAL REVIEW MATERIALS (2018)
Evaluating transition metal oxides within DFT-SCAN and SCAN plus U frameworks for solar thermochemical applications
Gopalakrishnan Sai Gautam et al.
PHYSICAL REVIEW MATERIALS (2018)
Applicability of the Strongly Constrained and Appropriately Normed Density Functional to Transition-Metal Magnetism
Yuhao Fu et al.
PHYSICAL REVIEW LETTERS (2018)
Assessing the SCAN functional for itinerant electron ferromagnets
M. Ekholm et al.
PHYSICAL REVIEW B (2018)
Strain-Engineered Oxygen Vacancies in CaMnO3 Thin Films
Ravini U. Chandrasena et al.
NANO LETTERS (2017)
Structural, vibrational and magnetic properties of the orthoferrites LaFeO3 and YFeO3: A comparative study
P. V. Coutinho et al.
SOLID STATE COMMUNICATIONS (2017)
Giant onsite electronic entropy enhances the performance of ceria for water splitting
S. Shahab Naghavi et al.
NATURE COMMUNICATIONS (2017)
Principles of doping ceria for the solar thermochemical redox splitting of H2O and CO2
Christopher Muhich et al.
JOURNAL OF MATERIALS CHEMISTRY A (2017)
Applications and limitations of two step metal oxide thermochemical redox cycles; a review
B. Bulfin et al.
JOURNAL OF MATERIALS CHEMISTRY A (2017)
Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA
Yubo Zhang et al.
PHYSICAL REVIEW B (2017)
High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications
Antoine A. Emery et al.
CHEMISTRY OF MATERIALS (2016)
Rungs 1 to 4 of DFT Jacob's ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
Fabien Tran et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
Jianwei Sun et al.
NATURE CHEMISTRY (2016)
Energetics of MnO2 polymorphs in density functional theory
Daniil A. Kitchaev et al.
PHYSICAL REVIEW B (2016)
Oxygen nonstoichiometry and thermodynamic characterization of Zr doped ceria in the 1573-1773 K temperature range
M. Takacs et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
Importance of anisotropic Coulomb interaction in LaMnO3
Thomas A. Mellan et al.
PHYSICAL REVIEW B (2015)
Strongly Constrained and Appropriately Normed Semilocal Density Functional
Jianwei Sun et al.
PHYSICAL REVIEW LETTERS (2015)
Oxide enthalpy of formation and band gap energy as accurate descriptors of oxygen vacancy formation energetics
Ann M. Deml et al.
ENERGY & ENVIRONMENTAL SCIENCE (2014)
Band structure and optical transitions in LaFeO3: theory and experiment
Mark D. Scafetta et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2014)
Oxygen exchange materials for solar thermochemical splitting of H2O and CO2: a review
Jonathan R. Scheffe et al.
MATERIALS TODAY (2014)
Ordering of oxygen vacancies and excess charge localization in bulk ceria: A DFT plus U study
G. E. Murgida et al.
PHYSICAL REVIEW B (2014)
Spin reorientation behavior in YMn1-xMxO3 (M=Ti, Fe, Ga; x=0, 0.1)
Neetika Sharma et al.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS (2013)
Examination of Oxygen Vacancy Formation in Mn-Doped CeO2 (111) Using DFT plus U and the Hybrid Functional HSE06
Matthew D. Krcha et al.
LANGMUIR (2013)
Entropies of defect formation in ceria from first principles
Steffen Grieshammer et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
Towards understanding the electronic structure of Fe-doped CeO2 nanoparticles with X-ray spectroscopy
Wei-Cheng Wang et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
Strong coupling of Jahn-Teller distortion to oxygen-octahedron rotation and functional properties in epitaxially strained orthorhombic LaMnO3
Jun Hee Lee et al.
PHYSICAL REVIEW B (2013)
Strain-controlled oxygen vacancy formation and ordering in CaMnO3
Ulrich Aschauer et al.
PHYSICAL REVIEW B (2013)
Approaching chemical accuracy with density functional calculations: Diatomic energy corrections
Scott Grindy et al.
PHYSICAL REVIEW B (2013)
Ab initio analysis of the defect structure of ceria
T. Zacherle et al.
PHYSICAL REVIEW B (2013)
Transport and magnetic properties of Fe doped CaMnO3
Neetika et al.
JOURNAL OF APPLIED PHYSICS (2012)
Oxygen non-stoichiometry and defect equlibria in CaMnO3-δ
Ekaterina I. Goldyreva et al.
JOURNAL OF SOLID STATE ELECTROCHEMISTRY (2012)
Screened hybrid functional applied to 3d0→3d8 transition-metal perovskites LaMO3 (M = Sc-Cu): Influence of the exchange mixing parameter on the structural, electronic, and magnetic properties
Jiangang He et al.
PHYSICAL REVIEW B (2012)
High-temperature phase transitions of hexagonal YMnO3
Alexandra S. Gibbs et al.
PHYSICAL REVIEW B (2011)
A Perovskite Oxide Optimized for Oxygen Evolution Catalysis from Molecular Orbital Principles
Jin Suntivich et al.
SCIENCE (2011)
Materials for Solid Oxide Fuel Cells
Allan J. Jacobson
CHEMISTRY OF MATERIALS (2010)
Hybrid functional studies of the oxygen vacancy in TiO2
A. Janotti et al.
PHYSICAL REVIEW B (2010)
Ab initio energetics of LaBO3(001) (B=Mn, Fe, Co, and Ni) for solid oxide fuel cell cathodes
Yueh-Lin Lee et al.
PHYSICAL REVIEW B (2009)
Restoring the density-gradient expansion for exchange in solids and surfaces
John P. Perdew et al.
PHYSICAL REVIEW LETTERS (2008)
Tuning LDA+U for electron localization and structure at oxygen vacancies in ceria
C. W. M. Castleton et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Modeling of CeO2, Ce2O3, and CeO2-x in the LDA plus U formalism
D. A. Andersson et al.
PHYSICAL REVIEW B (2007)
Structural phase transition and magnetism in hexagonal SrMnO3 by magnetization measurements and by electron, x-ray, and neutron diffraction studies
A. Daoud-Aladine et al.
PHYSICAL REVIEW B (2007)
Electronic structure and magnetic properties of cubic and hexagonal SrMnO3
Rune Sondena et al.
PHYSICAL REVIEW B (2006)
Oxidation energies of transition metal oxides within the GGA+U framework
Lei Wang et al.
PHYSICAL REVIEW B (2006)
Ferroelectric transition in YMnO3 from first principles -: art. no. 100103
CJ Fennie et al.
PHYSICAL REVIEW B (2005)
Revival of the magnetoelectric effect
M Fiebig
JOURNAL OF PHYSICS D-APPLIED PHYSICS (2005)
Hybrid functionals based on a screened Coulomb potential
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Solid oxide fuel cells
RM Ormerod
CHEMICAL SOCIETY REVIEWS (2003)
Prediction of the crystal structures of perovskites using the software program SPuDS
MW Lufaso et al.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2001)
Enthalpies of oxidation of CaMnO3-δ, Ca2MnO4-δ and SrMnO3-δ -: Deduced redox properties
L Rormark et al.
CHEMISTRY OF MATERIALS (2001)
The physics of manganites: Structure and transport
MB Salamon et al.
REVIEWS OF MODERN PHYSICS (2001)
Magnetic structure of hexagonal RMnO3 (R = Y, Sc):: Thermal evolution from neutron powder diffraction data
A Muñoz et al.
PHYSICAL REVIEW B (2000)
分享论文
