DETAILS, FICTION AND INFRARED IR MATERIAL

Details, Fiction and Infrared IR Material

The current calculations have been carried out by the method of projector augmented-wave pseudopotentials with density functional idea coded within the Vienna ab inito simulation package31, 32. For that electrons’ Trade correlation Vitality, the Perdew–Burke–Ernzerhof operate was used33. The kinetic Vitality cutoff is chosen as 550 eV with

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