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Showing 1 to 4 of 4 for “"GGA+U"”.
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Band Engineering of Advanced Materials for Semiconductor Devices
… traditional generalised gradient approximation (GGA) and the state-of-the-art screened exchange (sX) functional. Calculations using the sX functional accurately reproduce the experimental band gap values, whereas GGA is more effective in describing the optical properties. The advanced sX method …
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First-principles modeling of thermal stability and morphology control of cathode materials in Li-ion batteries
… using the generalized gradient approximation (GGA) to density functional theory and GGA+ U method. Two substantial contributions to the error in GGA oxidation energies are identified. The first contribution originates from the overbinding of GGA in the O₂ molecule and is only present when the …
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Computational structure analysis of multicomponent oxides
… of both the Generalized Gradient Approximation (GGA) to DFT and GGA with Hubbard U correction (GGA+U). This enabled us to study how hole localization, or delocalization, on Co affects the ground states and order-disorder transition temperatures of the system. Comparison of ground states, c …
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The Materials genome : rapid materials screening for renewable energy using high-throughput density functional theory
… from different energy functionals (e.g., GGA and GGA+U) so that highthroughput calculations can be more accurately applied over a wide chemical space. Having described methods to perform accurate and rapid DFT calculations, we move next to applications. A first application relates to …