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We present a systematic assessment of the structural properties, theelectronic density of states, the charge densities, and the phase stabilitiesof AgInSe$_2$ and AuInSe$_2$ using screened exchange hybrid density functionaltheory, and compare their properties to those of CuInSe$_2$. For AgInSe$_2$,hybrid density functional theory properly captures several experimentallymeasured properties, including the increase in the band gap and the change inthe direction of the lattice distortion parameter $u$ in comparison toCuInSe$_2$. While the electronic properties of AuInSe$_2$ have not yet beenexperimentally characterized, we predict it to be a small gap ($\approx 0.15$eV) semiconductor. We also present the phase stability of AgInSe$_2$ andAuInSe$_2$ according to screened-exchange density functional theory, andcompare the results to predictions from conventional density functional theory,results tabulated from several online materials data repositories, andexperiment (when available). In comparison to conventional density functionaltheory, the hybrid functional predicts phase stabilities of AgInSe$_2$ inbetter agreement with experiment: discrepancies in the calculated formationenthalpies are reduced by approximately a factor of three, from $\approx$ 0.20eV/atom to $\approx$ 0.07 eV/atom, similar to the improvement observed forCuInSe$_2$. We further predict that AuInSe$_2$ is not a stable phase, and canonly be present under non-equilibrium conditions.

physical review. b./physical review. b

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