Screened-exchange density functional theory description of the electronic structure and phase stability of the chalcopyrite materials AgInSe${}_2$ and AuInSe${}_2$

Namhoon Kim, Pamela Pena Martin, Angus Rockett +1

We present a systematic assessment of the structural properties, the electronic density of states, the charge densities, and the phase stabilities of AgInSe${}_2$ and AuInSe${}_2$ usin…