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Formation enthalpies by mixing GGA and GGA + U calculations

Bibliographic reference Anubhav Jain ; Hautier, Geoffroy ; Shyue Ping Ong ; Charles J. Moore ; Christopher C. Fischer ; et. al. Formation enthalpies by mixing GGA and GGA + U calculations. In: Physical Review. B, Condensed Matter, Vol. 84, p. 045115 1-10 (2011)
Permanent URL http://hdl.handle.net/2078.1/133024
  1. MRS volume 37 issue 2 Cover and Back matter, 10.1557/mrs.2011.31
  2. Kang K., Electrodes with High Power and High Capacity for Rechargeable Lithium Batteries, 10.1126/science.1122152
  3. Wang J., Epitaxial BiFeO3 Multiferroic Thin Film Heterostructures, 10.1126/science.1080615
  4. Madsen Georg K. H., Automated Search for New Thermoelectric Materials: The Case of LiZnSb, 10.1021/ja062526a
  5. Hohenberg P., Kohn W., Inhomogeneous Electron Gas, 10.1103/physrev.136.b864
  6. Kohn W., Sham L. J., Self-Consistent Equations Including Exchange and Correlation Effects, 10.1103/physrev.140.a1133
  7. Langreth David C., Perdew John P., Theory of nonuniform electronic systems. I. Analysis of the gradient approximation and a generalization that works, 10.1103/physrevb.21.5469
  8. Anisimov Vladimir I, Aryasetiawan F, Lichtenstein A I, First-principles calculations of the electronic structure and spectra of strongly correlated systems: theLDA+Umethod, 10.1088/0953-8984/9/4/002
  9. Rohrbach A, Hafner J, Kresse G, Electronic correlation effects in transition-metal sulfides, 10.1088/0953-8984/15/6/325
  10. Heyd Jochen, Peralta Juan E., Scuseria Gustavo E., Martin Richard L., Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional, 10.1063/1.2085170
  11. D. Rappoport, Computational Inorganic and Bioinorganic Chemistry (2009)
  12. Csonka Gábor I., Perdew John P., Ruzsinszky Adrienn, Philipsen Pier H. T., Lebègue Sébastien, Paier Joachim, Vydrov Oleg A., Ángyán János G., Assessing the performance of recent density functionals for bulk solids, 10.1103/physrevb.79.155107
  13. Zhou F., Cococcioni M., Marianetti C. A., Morgan D., Ceder G., First-principles prediction of redox potentials in transition-metal compounds withLDA+U, 10.1103/physrevb.70.235121
  14. Anisimov Vladimir I., Zaanen Jan, Andersen Ole K., Band theory and Mott insulators: HubbardUinstead of StonerI, 10.1103/physrevb.44.943
  15. Wang Lei, Maxisch Thomas, Ceder Gerbrand, Oxidation energies of transition metal oxides within theGGA+Uframework, 10.1103/physrevb.73.195107
  16. Zhou F., Cococcioni M., Marianetti C. A., Morgan D., Ceder G., First-principles prediction of redox potentials in transition-metal compounds withLDA+U, 10.1103/physrevb.70.235121
  17. Franchini C., Podloucky R., Paier J., Marsman M., Kresse G., Ground-state properties of multivalent manganese oxides: Density functional and hybrid density functional calculations, 10.1103/physrevb.75.195128
  18. Jain Anubhav, Hautier Geoffroy, Moore Charles J., Ping Ong Shyue, Fischer Christopher C., Mueller Tim, Persson Kristin A., Ceder Gerbrand, A high-throughput infrastructure for density functional theory calculations, 10.1016/j.commatsci.2011.02.023
  19. Mattsson Ann E., Armiento Rickard, Paier Joachim, Kresse Georg, Wills John M., Mattsson Thomas R., The AM05 density functional applied to solids, 10.1063/1.2835596
  20. Quintal Miriam M., Karton Amir, Iron Mark A., Boese A. Daniel, Martin Jan M. L., Benchmark Study of DFT Functionals for Late-Transition-Metal Reactions†, 10.1021/jp054449w
  21. Curtarolo Stefano, Morgan Dane, Ceder Gerbrand, Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys, 10.1016/j.calphad.2005.01.002
  22. Lany Stephan, Semiconductor thermochemistry in density functional calculations, 10.1103/physrevb.78.245207
  23. Heyd Jochen, Scuseria Gustavo E., Ernzerhof Matthias, Hybrid functionals based on a screened Coulomb potential, 10.1063/1.1564060
  24. Heyd Jochen, Scuseria Gustavo E., Ernzerhof Matthias, Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)], 10.1063/1.2204597
  25. Chevrier V. L., Ong S. P., Armiento R., Chan M. K. Y., Ceder G., Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds, 10.1103/physrevb.82.075122
  26. Ong Shyue Ping, Chevrier Vincent L., Ceder Gerbrand, Comparison of small polaron migration and phase separation in olivine LiMnPO4and LiFePO4using hybrid density functional theory, 10.1103/physrevb.83.075112
  27. Kresse G., Furthmüller J., Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set, 10.1103/physrevb.54.11169
  28. Kresse G., Furthmüller J., Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, 10.1016/0927-0256(96)00008-0
  29. Langreth David C., Mehl M. J., Beyond the local-density approximation in calculations of ground-state electronic properties, 10.1103/physrevb.28.1809
  30. Perdew John P., Burke Kieron, Ernzerhof Matthias, Generalized Gradient Approximation Made Simple, 10.1103/physrevlett.77.3865
  31. Kresse G., Joubert D., From ultrasoft pseudopotentials to the projector augmented-wave method, 10.1103/physrevb.59.1758
  32. Monkhorst Hendrik J., Pack James D., Special points for Brillouin-zone integrations, 10.1103/physrevb.13.5188
  33. G. Bergerhoff, Journal of Chemical Information and Computer Sciences, 23, 66 (1983)
  34. Fiz Karlsruhe, The Inorganic Crystal Structure Database
  35. Setyawan Wahyu, Curtarolo Stefano, High-throughput electronic band structure calculations: Challenges and tools, 10.1016/j.commatsci.2010.05.010
  36. Dudarev S. L., Botton G. A., Savrasov S. Y., Humphreys C. J., Sutton A. P., Electron-energy-loss spectra and the structural stability of nickel oxide:  An LSDA+U study, 10.1103/physrevb.57.1505
  37. Curtarolo Stefano, Morgan Dane, Persson Kristin, Rodgers John, Ceder Gerbrand, Predicting Crystal Structures with Data Mining of Quantum Calculations, 10.1103/physrevlett.91.135503
  38. Zhou Fei, Cococcioni Matteo, Kang Kisuk, Ceder Gerbrand, The Li intercalation potential of LiMPO4 and LiMSiO4 olivines with M=Fe, Mn, Co, Ni, 10.1016/j.elecom.2004.09.007
  39. O. Kubaschewski, Materials Thermochemistry (1993)
  40. Rzyman K., Moser Z., Miodownik A.P., Kaufman L., Watson R.E., Weinert M., Enthalpies of formation of AlFe: Experiment versus theory, 10.1016/s0364-5916(01)00007-4
  41. Kubaschewski O, Dench W.A, The heats of formation in the systems titanium-aluminium and titanium-iron, 10.1016/0001-6160(55)90038-9
  42. Ping Ong Shyue, Wang Lei, Kang Byoungwoo, Ceder Gerbrand, Li−Fe−P−O2Phase Diagram from First Principles Calculations, 10.1021/cm702327g
  43. Cabana Jordi, Monconduit Laure, Larcher Dominique, Palacín M. Rosa, Beyond Intercalation-Based Li-Ion Batteries: The State of the Art and Challenges of Electrode Materials Reacting Through Conversion Reactions, 10.1002/adma.201000717
  44. Badway F., Cosandey F., Pereira N., Amatucci G. G., Carbon Metal Fluoride Nanocomposites, 10.1149/1.1602454
  45. Doe Robert E., Persson Kristin A., Meng Y. Shirley, Ceder Gerbrand, First-Principles Investigation of the Li−Fe−F Phase Diagram and Equilibrium and Nonequilibrium Conversion Reactions of Iron Fluorides with Lithium, 10.1021/cm801105p
  46. Aydinol M. K., Kohan A. F., Ceder G., Cho K., Joannopoulos J., Ab initiostudy of lithium intercalation in metal oxides and metal dichalcogenides, 10.1103/physrevb.56.1354
  47. Loschen Christoph, Carrasco Javier, Neyman Konstantin M., Illas Francesc, First-principlesLDA+UandGGA+Ustudy of cerium oxides: Dependence on the effective U parameter, 10.1103/physrevb.75.035115