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scholarly article in Physical Review B, vol. 82 no. 7, August 2010

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rdf:type	Item
description	artículu científicu (ast) wetenschappelijk artikel (nl) наукова стаття, опублікована в серпні 2010 (uk) im August 2010 veröffentlichter wissenschaftlicher Artikel (de) scholarly article in Physical Review B, vol. 82 no. 7, August 2010 (en)
publication date	wds:Q58480827-A15086BF-110E-492F-8A43-9537303687FA
publication date	2010-08-12 00:00:00Z (xsd:dateTime)
language of work or name	wds:Q58480827-1D308AF8-113A-45B0-AC29-533EABEC0F25
language of work or name	English
cites work	wds:Q58480827-1235E9AB-03B6-4457-BF16-B94901637458 wds:Q58480827-149876DD-B7C3-419E-9144-BFA6A8470978 wds:Q58480827-1F74A8E6-9A23-4C82-8A57-3BBD53EEC542 wds:Q58480827-3343D7F1-F64F-4BA7-8EE7-AA523B52D143 wds:Q58480827-341914F4-ECDE-46E7-A098-03306211F934 wds:Q58480827-4556A6CB-3AC4-41F2-8DD4-1DE0F097EE70 wds:Q58480827-4905B72D-E9C9-456F-A5F4-461DD2759D3E wds:Q58480827-60173017-EF82-413A-868A-2A5C4CD61ED8 wds:Q58480827-71D775B0-B689-41A5-A604-3A60C955CFAD wds:Q58480827-9C9D08D2-6DFA-47A6-99B5-A8FB52C88A4D wds:Q58480827-A3E43FB8-78E3-48FE-998F-0FF9921EB7EF wds:Q58480827-AF31D2E3-70C5-4715-9326-DD04BAC18EC2 wds:Q58480827-BAB2C40C-1121-4561-BE8C-BF9EF1094658 wds:Q58480827-D2AC86EC-0820-4A80-963F-8F6147A30144 wds:Q58480827-DB048C7C-F927-48B4-B98E-8E932E5314A3 wds:Q58480827-DB713252-7654-4BF9-8874-34D2F30D18BF wds:Q58480827-E2293459-F80E-4A5D-B6E1-E1E68CC553DA wds:Q58480827-E8431167-05F3-469D-9619-CC4B6E7671D1
cites work	Density-functional thermochemistry. III. The role of exact exchange Generalized Gradient Approximation Made Simple Projector augmented-wave method Rationale for mixing exact exchange with density functional approximations Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals Li1.5La1.5MO6 (M = W 6+, Te 6+) as a new series of lithium-rich double perovskites for all-solid-state lithium-ion batteries Band theory and Mott insulators: Hubbard U instead of Stoner I Phospho-olivines as Positive-Electrode Materials for Rechargeable Lithium Batteries Electrical energy storage and intercalation chemistry New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design. A new mixing of Hartree–Fock and local density‐functional theories Density functional theory for transition metals and transition metal chemistry Screened hybrid density functionals applied to solids. Structural Considerations of Layered and Spinel Lithiated Oxides for Lithium Ion Batteries A first-order Mott transition in LixCoO2. CoO[sub 2], The End Member of the Li[sub x]CoO[sub 2] Solid Solution Character of holes in LixNi1-xO and their magnetic behavior The electronic structure and band gap of LiFePO4 and LiMnPO4
author name string	wds:Q58480827-0A9BB750-D18E-4983-91B2-76440A8D9F86 wds:Q58480827-6A643F37-11BE-4A1B-A24D-D07880133994 wds:Q58480827-6D7471B8-734A-48BA-ACED-CBEF999889E2 wds:Q58480827-BA2CB2DA-3DFC-4FE0-9E93-1AA73B9776E4
author name string	R. Armiento M. K. Y. Chan S. P. Ong V. L. Chevrier
rdfs:label	Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds (en) Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds (nl)
skos:prefLabel	Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds (en) Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds (nl)
name	Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds (en) Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds (nl)
author	wds:Q58480827-F92E3D51-D721-4490-A963-750F1308A7B6
author	Gerbrand Ceder
title	wds:Q58480827-886E0A26-AB30-48E8-9C23-885B116B3DD9
title	Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds (en)
instance of	wds:Q58480827-878A93E6-A5A1-4094-BC9B-184ABEA5D035
instance of	scholarly article
main subject	wds:Q58480827-F94FE6C7-9602-459B-83E9-CE93B94978C7
main subject	transition metal
published in	wds:Q58480827-D20136A5-72FC-4C90-A2BF-FF0F410EACAB
published in	Physical Review B
issue	wds:Q58480827-21A5F09B-9777-40AE-88D0-99A9BAC51DAA
volume	wds:Q58480827-E808FCB8-DE55-44FE-9D04-B9A8C8526143
issue	7
volume	82
DOI	wds:Q58480827-E18D944C-B303-4517-88BE-E5BBADEEA85A
DOI	http://dx.doi.org/10.1103/PHYSREVB.82.075122
DOI	10.1103/PHYSREVB.82.075122
is about of	https://www.wikidata.org/wiki/Special:EntityData/Q58480827
is cites work of	Formation enthalpies by mixing GGA and GGA+Ucalculations The high-throughput highway to computational materials design. Unexpected magnetic semiconductor behavior in zigzag phosphorene nanoribbons driven by half-filled one dimensional band Investigation of Potassium Storage in Layered P3-Type K0.5 MnO2 Cathode. Low hole polaron migration barrier in lithium peroxide Pair natural orbital and canonical coupled cluster reaction enthalpies involving light to heavy alkali and alkaline earth metals: the importance of sub-valence correlation. A density functional theory based approach for predicting melting points of ionic liquids Lithium and sodium battery cathode materials: computational insights into voltage, diffusion and nanostructural properties. Mechanism of Li intercalation/deintercalation into/from the surface of LiCoO2. Computational electrochemistry: prediction of liquid-phase reduction potentials. Relating voltage and thermal safety in Li-ion battery cathodes: a high-throughput computational study Comparison of small polaron migration and phase separation in olivine LiMnPO4and LiFePO4using hybrid density functional theory Relative stability of normal vs. inverse spinel for 3d transition metal oxides as lithium intercalation cathodes Influence of magnetic ordering and Jahn-Teller distortion on the lithiation process of LiMn2O4. Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo. From the computer to the laboratory: materials discovery and design using first-principles calculations BODIPY-Based Fluorescent Probes for Sensing Protein Surface-Hydrophobicity. Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability MRS volume 37 issue 2 Cover and Back matter Crystal Structure, Physical Properties, and Electrochemistry of Copper Substituted LiFePO4 Single Crystals Theoretical Study of the Structural Evolution of a Na2FeMn(CN)6 Cathode upon Na Intercalation Systematic Molecular Design of Ketone Derivatives of Aromatic Molecules for Lithium-Ion Batteries: First-Principles DFT Modeling.

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