Role of correlation and relativistic effects in MAX phases

Sun, Weiwei; Luo, Wei; Ahuja, Rajeev
November 2012
Journal of Materials Science;Nov2012, Vol. 47 Issue 21, p7615
Academic Journal
We have performed the ab initio calculations to study the role of correlation and relativistic effects in MAX phases. As of now, there are more than 50 MAX phases reported in the literature; however, we have chosen two MAX phases, namely CrAlC and TaAlC, as representatives of MAX phases for our study as they are very poorly described from calculation point of view. Our results show that correlation effects are very important to understand the electronic and mechanical properties of CrAlC, but not so important for TaAlC. We have also studied the relativistic effects on TaAlC and our calculations show that going from scalar to fully relativistic effects does not have any significant effect on the electronic and mechanical properties of TaAlC. We conclude that TaAlC is a weakly correlated system, whereas CrAlC is a strongly correlated system. Further experiments are needed to explain the discrepancy between theory and experiments.


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