Self-consistent ${\rm DFT}+U+V$ study of oxygen vacancies in ${\rm SrTiO}_3$
Exercises with DFT+U
Electronic and magnetic properties of Fe-doped GaN: first-principle calculations
Limitation and extrapolation correction of the GGA + U formalism: a case study of Nb-doped anatase TiO2 - Journal of Materials Chemistry C (RSC Publishing)
Materials | Free Full-Text | Determination of Formation Energies and Phase Diagrams of Transition Metal Oxides with DFT+U
Systematic beyond-DFT study of binary transition metal oxides | npj Computational Materials
Effects of oxygen vacancies on the structural and optical properties of β-Ga2O3 | Scientific Reports
Figure 2 | Effect of Fe Concentration on Fe-Doped Anatase TiO2 from GGA + U Calculations
Spin-polarized GGA+U (Ueff = 6 eV for Cu 3d) calculated band structure... | Download Scientific Diagram
Hubbard‐corrected DFT energy functionals: The LDA+U description of correlated systems - Himmetoglu - 2014 - International Journal of Quantum Chemistry - Wiley Online Library
A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO+: The Journal of Chemical Physics: Vol 129, No 13
Calibration of the DFT/GGA+U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and Ce | Journal of Chemical Theory and Computation
GGA+U method from first principles: application to reduction–oxidation properties in ceria-based oxides | SpringerLink
Comparative density functional studies of pristine and doped bismuth ferrite polymorphs by GGA+U and meta-GGA SCAN+U - Physical Chemistry Chemical Physics (RSC Publishing)
Electronic and vibrational properties of transition metal-oxides: Comparison of GGA, GGA + U, and hybrid approaches - ScienceDirect
Overview – Self-consistent Hubbard-U corrections for transition metal oxides
A density functional calculations on electronic, magnetic, optical, mechanical and half-metallic properties in molybdenum based pnictogens in GGA and GGA+U approach - ScienceDirect
Comparison of the experimental band structure and GGA+U calculation.... | Download Scientific Diagram
GGA + U-computed partial DOS for the AF + + − − state with U = 3.8 eV.... | Download Scientific Diagram
Color online) Band structures near EF : (a)-(c) within GGA+U , and... | Download Scientific Diagram
![PDF] Calibration of the DFT/GGA+U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and Ce. | Semantic Scholar](https://d3i71xaburhd42.cloudfront.net/f4be3db1b014aafbb68ececfc497215839c089d5/2-Table1-1.png "PDF] Calibration of the DFT/GGA+U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and Ce. | Semantic Scholar")
PDF] Calibration of the DFT/GGA+U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and Ce. | Semantic Scholar
The DFT+U: Approaches, Accuracy, and Applications | IntechOpen
Molecules | Free Full-Text | GGA and GGA + U Study of ThMn2Si2 and ThMn2Ge2 Compounds in a Body-Centered Tetragonal Ferromagnetic Phase
The calculated GGA and GGA + U total and partial density of states of... | Download Scientific Diagram
LDA+U/GGA+U calculations of structural and electronic properties of CdTe: Dependence on the effective U parameter - ScienceDirect
