Energetics and cathode voltages of LiMPO4 olivines ( M=Fe , Mn) from extended Hubbard functionals
出版年份 2019 全文链接
标题
Energetics and cathode voltages of
LiMPO4
olivines (
M=Fe
, Mn) from extended Hubbard functionals
作者
关键词
-
出版物
PHYSICAL REVIEW MATERIALS
Volume 3, Issue 3, Pages -
出版商
American Physical Society (APS)
发表日期
2019-03-07
DOI
10.1103/physrevmaterials.3.033801
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注意:仅列出部分参考文献,下载原文获取全部文献信息。- Towards K-Ion and Na-Ion Batteries as “Beyond Li-Ion”
- (2018) Kei Kubota et al. CHEMICAL RECORD
- Review on solid electrolytes for all-solid-state lithium-ion batteries
- (2018) Feng Zheng et al. JOURNAL OF POWER SOURCES
- Efficient first-principles prediction of solid stability: Towards chemical accuracy
- (2018) Yubo Zhang et al. npj Computational Materials
- Performance of the strongly constrained and appropriately normed density functional for solid-state materials
- (2018) Eric B. Isaacs et al. PHYSICAL REVIEW MATERIALS
- Predicting accurate cathode properties of layered oxide materials using the SCAN meta-GGA density functional
- (2018) Arup Chakraborty et al. npj Computational Materials
- Precision and efficiency in solid-state pseudopotential calculations
- (2018) Gianluca Prandini et al. npj Computational Materials
- Alternative strategy for a safe rechargeable battery
- (2017) M. H. Braga et al. Energy & Environmental Science
- Relevance of solid electrolytes for lithium-based batteries: A realistic view
- (2017) Bettina V. Lotsch et al. JOURNAL OF ELECTROCERAMICS
- Challenges in computational evaluation of redox and magnetic properties of Fe-based sulfate cathode materials of Li- and Na-ion batteries
- (2017) Maxim Shishkin et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Advanced capabilities for materials modelling with Quantum ESPRESSO
- (2017) P Giannozzi et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Mitigating oxygen loss to improve the cycling performance of high capacity cation-disordered cathode materials
- (2017) Jinhyuk Lee et al. Nature Communications
- Understanding materials challenges for rechargeable ion batteries with in situ transmission electron microscopy
- (2017) Yifei Yuan et al. Nature Communications
- Recent Advances of Mn-Rich LiFe1- y Mn y PO4 (0.5 ≤ y < 1.0) Cathode Materials for High Energy Density Lithium Ion Batteries
- (2017) Yuanfu Deng et al. Advanced Energy Materials
- Recent Progress and Perspective in Electrode Materials for K-Ion Batteries
- (2017) Haegyeom Kim et al. Advanced Energy Materials
- Recent Advancements in Li-Ion Conductors for All-Solid-State Li-Ion Batteries
- (2017) Yedukondalu Meesala et al. ACS Energy Letters
- Thermoelasticity of Fe3+ - and Al-bearing bridgmanite: Effects of iron spin crossover
- (2016) Gaurav Shukla et al. GEOPHYSICAL RESEARCH LETTERS
- First-principles Hubbard U approach for small molecule binding in metal-organic frameworks
- (2016) Gregory W. Mann et al. JOURNAL OF CHEMICAL PHYSICS
- A Density Functional Theory Study of the Ionic and Electronic Transport Mechanisms in LiFeBO3 Battery Electrodes
- (2016) Simon Loftager et al. Journal of Physical Chemistry C
- Spinel cathodes for advanced lithium ion batteries: a review of challenges and recent progress
- (2016) Jia Lu et al. MATERIALS TECHNOLOGY
- Density functional studies of olivine-type LiFePO 4 and NaFePO 4 as positive electrode materials for rechargeable lithium and sodium ion batteries
- (2016) Masanobu Nakayama et al. SOLID STATE IONICS
- Unconventional Magnetism and Band Gap Formation in LiFePO4: Consequence of Polyanion Induced Non-planarity
- (2016) Ajit Jena et al. Scientific Reports
- Rechargeable lithium–air batteries: a perspective on the development of oxygen electrodes
- (2016) Kyu-Nam Jung et al. Journal of Materials Chemistry A
- A Brief Review on Multivalent Intercalation Batteries with Aqueous Electrolytes
- (2016) Ramesh Guduru et al. Nanomaterials
- Computational understanding of Li-ion batteries
- (2016) Alexander Urban et al. npj Computational Materials
- Miscibility Gap Closure, Interface Morphology, and Phase Microstructure of 3D LixFePO4 Nanoparticles from Surface Wetting and Coherency Strain
- (2015) Michael J. Welland et al. ACS Nano
- Inorganic Solid-State Electrolytes for Lithium Batteries: Mechanisms and Properties Governing Ion Conduction
- (2015) John Christopher Bachman et al. CHEMICAL REVIEWS
- Thermoelasticity of Fe2+ -bearing bridgmanite
- (2015) Gaurav Shukla et al. GEOPHYSICAL RESEARCH LETTERS
- Review—Solid Electrolytes in Rechargeable Electrochemical Cells
- (2015) John B. Goodenough et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- Review—Li-Rich Layered Oxide Cathodes for Next-Generation Li-Ion Batteries: Chances and Challenges
- (2015) Patrick Rozier et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- Li-ion battery materials: present and future
- (2015) Naoki Nitta et al. Materials Today
- Magnetism in olivine-type LiCo1−xFexPO4 cathode materials: bridging theory and experiment
- (2015) Vijay Singh et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Calibrating transition-metal energy levels and oxygen bands in first-principles calculations: Accurate prediction of redox potentials and charge transfer in lithium transition-metal oxides
- (2015) Dong-Hwa Seo et al. PHYSICAL REVIEW B
- Strongly Constrained and Appropriately Normed Semilocal Density Functional
- (2015) Jianwei Sun et al. PHYSICAL REVIEW LETTERS
- Ternary metal fluorides as high-energy cathodes with low cycling hysteresis
- (2015) Feng Wang et al. Nature Communications
- Phase evolution in single-crystalline LiFePO4 followed by in situ scanning X-ray microscopy of a micrometre-sized battery
- (2015) Nils Ohmer et al. Nature Communications
- Li-ion batteries: basics, progress, and challenges
- (2015) Da Deng Energy Science & Engineering
- Pseudopotentials periodic table: From H to Pu
- (2014) Andrea Dal Corso COMPUTATIONAL MATERIALS SCIENCE
- Band structure analysis on olivine LiMPO 4 and delithiated MPO 4 (M = Fe, Mn) cathode materials
- (2014) Ting-Feng Yi et al. JOURNAL OF ALLOYS AND COMPOUNDS
- Successes and failures of Hubbard-corrected density functional theory: The case of Mg doped LiCoO2
- (2014) Juan A. Santana et al. JOURNAL OF CHEMICAL PHYSICS
- Designing New Lithium-Excess Cathode Materials from Percolation Theory: Nanohighways in LixNi2–4x/3Sbx/3O2
- (2014) Nancy Twu et al. NANO LETTERS
- In Situ Observation of Random Solid Solution Zone in LiFePO4 Electrode
- (2014) Junjie Niu et al. NANO LETTERS
- A new ultrafast superionic Li-conductor: ion dynamics in Li11Si2PS12and comparison with other tetragonal LGPS-type electrolytes
- (2014) Alexander Kuhn et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Local environment dependentGGA+Umethod for accurate thermochemistry of transition metal compounds
- (2014) Muratahan Aykol et al. PHYSICAL REVIEW B
- Unlocking the Potential of Cation-Disordered Oxides for Rechargeable Lithium Batteries
- (2014) J. Lee et al. SCIENCE
- Capturing metastable structures during high-rate cycling of LiFePO4 nanoparticle electrodes
- (2014) H. Liu et al. SCIENCE
- Understanding the stability of MnPO4
- (2014) Yiqing Huang et al. Journal of Materials Chemistry A
- Phonons, lithium diffusion and thermodynamics of LiMPO4 (M = Mn, Fe)
- (2014) Prabhatasree Goel et al. Journal of Materials Chemistry A
- Theory of Chemical Kinetics and Charge Transfer based on Nonequilibrium Thermodynamics
- (2013) Martin Z. Bazant ACCOUNTS OF CHEMICAL RESEARCH
- Size-Dependent Staging and Phase Transition in LiFePO4/FePO4
- (2013) Changbao Zhu et al. ADVANCED FUNCTIONAL MATERIALS
- A Superior Low-Cost Cathode for a Na-Ion Battery
- (2013) Long Wang et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Density Functional Theory-Based Bond Pathway Decompositions of Hyperfine Shifts: Equipping Solid-State NMR to Characterize Atomic Environments in Paramagnetic Materials
- (2013) Derek S. Middlemiss et al. CHEMISTRY OF MATERIALS
- Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems
- (2013) Burak Himmetoglu et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Elucidating the Nature of Pseudo Jahn–Teller Distortions in LixMnPO4: Combining Density Functional Theory with Soft and Hard X-ray Spectroscopy
- (2013) L. F. J. Piper et al. Journal of Physical Chemistry C
- Origins of electrochemical performance of olivine phosphate as cathodes in Li-ion batteries: Charge transfer, spin-state, and structural distortion
- (2013) Arghya Bhowmik et al. Journal of Renewable and Sustainable Energy
- Direct Observation of a Metastable Crystal Phase of LixFePO4 under Electrochemical Phase Transition
- (2013) Yuki Orikasa et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- A Critical Review of the Li Insertion Mechanisms in LiFePO4Electrodes
- (2013) Rahul Malik et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- Intercalation Pathway in Many-Particle LiFePO4 Electrode Revealed by Nanoscale State-of-Charge Mapping
- (2013) William C. Chueh et al. NANO LETTERS
- In situ Raman spectroscopy of LiFePO4: size and morphology dependence during charge and self-discharge
- (2013) Jing Wu et al. NANOTECHNOLOGY
- Coherency Strain and the Kinetics of Phase Separation in LiFePO4 Nanoparticles
- (2012) Daniel A. Cogswell et al. ACS Nano
- Synthesis of Nanometric LiMnPO4 via a Two-Step Technique
- (2012) Maja Pivko et al. CHEMISTRY OF MATERIALS
- Kinetically Controlled Lithium-Staging in Delithiated LiFePO4 Driven by the Fe Center Mediated Interlayer Li–Li Interactions
- (2012) Yang Sun et al. CHEMISTRY OF MATERIALS
- Spin states and hyperfine interactions of iron incorporated in MgSiO3 post-perovskite
- (2012) Yonggang G. Yu et al. EARTH AND PLANETARY SCIENCE LETTERS
- Kinetics of Nucleation and Growth in Two-Phase Electrochemical Reaction of LixFePO4
- (2012) Gosuke Oyama et al. Journal of Physical Chemistry C
- Simulation of NMR Fermi Contact Shifts for Lithium Battery Materials: The Need for an Efficient Hybrid Functional Approach
- (2012) Yuesheng Zhang et al. Journal of Physical Chemistry C
- Phase Transformation and Lithiation Effect on Electronic Structure of LixFePO4: An In-Depth Study by Soft X-ray and Simulations
- (2012) Xiaosong Liu et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Hole polaron formation and migration in olivine phosphate materials
- (2012) M. D. Johannes et al. PHYSICAL REVIEW B
- Materials for Rechargeable Lithium-Ion Batteries
- (2012) Cary M. Hayner et al. Annual Review of Chemical and Biomolecular Engineering
- A High-Capacity Cathode for Lithium Batteries Consisting of Porous Microspheres of Highly Amorphized Iron Fluoride Densified from Its Open Parent Phase
- (2012) Chilin Li et al. Advanced Energy Materials
- Higher, Stronger, Better…︁ A Review of 5 Volt Cathode Materials for Advanced Lithium-Ion Batteries
- (2012) Alexander Kraytsberg et al. Advanced Energy Materials
- LiMnPO4 – A next generation cathode material for lithium-ion batteries
- (2012) Vanchiappan Aravindan et al. Journal of Materials Chemistry A
- Electrodynamics and quantum capacity of LixFePO4 battery material
- (2011) L. Craco et al. APPLIED PHYSICS LETTERS
- Calculations of Li-Ion Diffusion in Olivine Phosphates
- (2011) Gopi Krishna Phani Dathar et al. CHEMISTRY OF MATERIALS
- Challenges in the development of advanced Li-ion batteries: a review
- (2011) Vinodkumar Etacheri et al. Energy & Environmental Science
- Simple, Unambiguous Theoretical Approach to Oxidation State Determination via First-Principles Calculations
- (2011) Patrick H.-L. Sit et al. INORGANIC CHEMISTRY
- VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data
- (2011) Koichi Momma et al. JOURNAL OF APPLIED CRYSTALLOGRAPHY
- Transition-metal dioxides: A case for the intersite term in Hubbard-model functionals
- (2011) Heather J. Kulik et al. JOURNAL OF CHEMICAL PHYSICS
- Atomistic investigation of Li+ diffusion pathways in the olivine LiFePO4 cathode material
- (2011) S. E. Boulfelfel et al. JOURNAL OF MATERIALS CHEMISTRY
- Li Ion Diffusion Mechanisms in LiFePO4: An ab Initio Molecular Dynamics Study
- (2011) Jianjun Yang et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Charge Localization and Transport in Lithiated Olivine Phosphate Materials
- (2011) Jianguo Yu et al. Journal of Physical Chemistry C
- New advanced cathode material: LiMnPO4 encapsulated with LiFePO4
- (2011) K. Zaghib et al. JOURNAL OF POWER SOURCES
- Direct Observation of Lithium Staging in Partially Delithiated LiFePO4at Atomic Resolution
- (2011) Lin Gu et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Phase Boundary Propagation in Large LiFePO4 Single Crystals on Delithiation
- (2011) Katja Weichert et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- A Critical Review of Li/Air Batteries
- (2011) Jake Christensen et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- Kinetics of non-equilibrium lithium incorporation in LiFePO4
- (2011) Rahul Malik et al. NATURE MATERIALS
- Comparison of small polaron migration and phase separation in olivine LiMnPO4and LiFePO4using hybrid density functional theory
- (2011) Shyue Ping Ong et al. PHYSICAL REVIEW B
- Spin-State Crossover and Hyperfine Interactions of Ferric Iron inMgSiO3Perovskite
- (2011) Han Hsu et al. PHYSICAL REVIEW LETTERS
- Materials for Lithium Ion Batteries: Challenges for Numerical Simulations
- (2011) Stefano Leoni et al. ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
- Extended DFT +U+Vmethod with on-site and inter-site electronic interactions
- (2010) Vivaldo Leiria Campo Jr et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- LiFexMn1−xPO4: A cathode for lithium-ion batteries
- (2010) Jian Hong et al. JOURNAL OF POWER SOURCES
- Synthesis and Characterization of Lithium Manganese Phosphate by a Precipitation Method
- (2010) Jie Xiao et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- LiMnPO4Nanoplate Grown via Solid-State Reaction in Molten Hydrocarbon for Li-Ion Battery Cathode
- (2010) Daiwon Choi et al. NANO LETTERS
- LiMSO4F (M = Fe, Co and Ni): promising new positive electrode materials through the DFT microscope
- (2010) Christine Frayret et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds
- (2010) V. L. Chevrier et al. PHYSICAL REVIEW B
- The Role of Surface and Interface Energy on Phase Stability of Nanosized Insertion Compounds
- (2009) Marnix Wagemaker et al. ADVANCED MATERIALS
- Delithiation Study of LiFePO[sub 4] Crystals Using Electron Energy-Loss Spectroscopy
- (2009) Wilfried Sigle et al. ELECTROCHEMICAL AND SOLID STATE LETTERS
- QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
- (2009) Paolo Giannozzi et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Thermal instability of Olivine-type LiMnPO4 cathodes
- (2009) Guoying Chen et al. JOURNAL OF POWER SOURCES
- LiMnPO[sub 4] as an Advanced Cathode Material for Rechargeable Lithium Batteries
- (2009) S. K. Martha et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- The Role of Coherency Strains on Phase Stability in Li[sub x]FePO[sub 4]: Needle Crystallites Minimize Coherency Strain and Overpotential
- (2009) A. Van der Ven et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- A 3.6 V lithium-based fluorosulphate insertion positive electrode for lithium-ion batteries
- (2009) N. Recham et al. NATURE MATERIALS
- First principles study of Jahn–Teller effects in LixMnPO4
- (2009) Z.X. Nie et al. SOLID STATE COMMUNICATIONS
- A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO+
- (2008) Heather J. Kulik et al. JOURNAL OF CHEMICAL PHYSICS
- Building better batteries
- (2008) M. Armand et al. NATURE
- Lithium deintercalation in LiFePO4 nanoparticles via a domino-cascade model
- (2008) C. Delmas et al. NATURE MATERIALS
- Room-temperature single-phase Li insertion/extraction in nanoscale Li x FePO4
- (2008) Pierre Gibot et al. NATURE MATERIALS
- Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
- (2008) John P. Perdew et al. PHYSICAL REVIEW LETTERS
- Ionic and electronic transport in single crystalline LiFePO4 grown by optical floating zone technique
- (2008) R. Amin et al. SOLID STATE IONICS
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