Enhanced efficiency when determining band gap in solids: "To get a more accurate prediction of band gaps, Chan and Ceder created a method that involves altering the use of density functional theory so that an itemized list of individualized states is not the only consideration. “We also recognize that there are a number of interactions between electrons. So we look at the total energy, which includes these interactions,” Chan explains.
Not only do Chan and Ceder make use of the total energy, but they also demonstrate that the band gap can be viewed as a property of the ground state. “This changes the way we view the band gap, seeing that it is a part of the ground state,” Chan says."
No comments:
Post a Comment