Various hybrid functionals combined with both plane wave and localized basis sets have been used for a systematic study of the structural and electronic properties of all phases of WO3. It is found that hybrid functionals work at least as well as the standard DFT/GGA functional in predicting lattice constants and equilibrium volumes. However, the adoption of hybrid functionals has the advantage to considerably improve the Kohn-Sham band gap which is always severely underestimated by the standard DFT calculations. The HSE06 functional in combination with a plane wave basis set describes well the band gap ofWO(3), while the B3LYP functional associated with a localized basis set slightly overestimates it. The band gap can be made fully consistent with experiment by fixing the amount of Hartree-Fock exchange in the hybrid functional to 15\%.
Wang, F., DI VALENTIN, C., Pacchioni, G. (2011). Electronic and Structural Properties of WO3: A Systematic Hybrid DFT Study. JOURNAL OF PHYSICAL CHEMISTRY. C, 115(16), 8345-8353 [10.1021/jp201057m].
Electronic and Structural Properties of WO3: A Systematic Hybrid DFT Study
DI VALENTIN, CRISTIANA;PACCHIONI, GIANFRANCO
2011
Abstract
Various hybrid functionals combined with both plane wave and localized basis sets have been used for a systematic study of the structural and electronic properties of all phases of WO3. It is found that hybrid functionals work at least as well as the standard DFT/GGA functional in predicting lattice constants and equilibrium volumes. However, the adoption of hybrid functionals has the advantage to considerably improve the Kohn-Sham band gap which is always severely underestimated by the standard DFT calculations. The HSE06 functional in combination with a plane wave basis set describes well the band gap ofWO(3), while the B3LYP functional associated with a localized basis set slightly overestimates it. The band gap can be made fully consistent with experiment by fixing the amount of Hartree-Fock exchange in the hybrid functional to 15\%.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.