Regensburg 2019 – wissenschaftliches Programm
KFM 14.33: Poster
Mittwoch, 3. April 2019, 16:00–18:30, Poster C
Cu-poor region of the CuI phase diagram: An ab initio study — •Stefan Jaschik, Mário Rui Gonçalves Marques, and Miguel A. L. Marques — Institut für Physik, Martin-Luther-Universität, Halle-Wittenberg, D-06099 Halle (Saale), Germany
We studied the Cu-poor region of the phase diagram of CuI using both global structural prediction methods and cluster expansion techniques. We found that, at the level of the Perdew-Burke-Ernzerhof approximation to the exchange-correlation functional, there are ordered-defect compounds that are energetically favored with respect to pristine CuI. This may explain the large number of Cu vacancies that is usually found in experimental samples.