Abstract
The family of layered compounds provides a large class of materials with applications ranging from magnets to high-temperature coatings to nuclear cladding. In this work, we employ a density-functional-theory-based discovery approach to identify a large number of thermodynamically stable compounds, where , , Ti, V, Cr, Zr, Nb, Mo, Hf, Ta; , Si, P, S, Ga, Ge, As, Cd, In, Sn, Tl, Pb; and , N. We calculate the formation energy for 216 pure compounds and 10 314 solid solutions, , relative to their competing phases. We find that the 49 experimentally known phases exhibit formation energies of less than 30 meV/atom. Among the 10 530 compositions considered, 3140 exhibit formation energies below 30 meV/atom, most of which have yet to be experimentally synthesized. A significant subset of 301 compositions exhibits strong exothermic stability in excess of 100 meV/atom, indicating favorable synthesis conditions. We identify empirical design rules for stable compounds. Among the metastable compounds are two Cr-based compounds with ferromagnetic ordering and expected Curie temperatures around 75 K. These results can serve as a map for the experimental design and synthesis of different compounds.
2 More- Received 21 June 2016
DOI:https://doi.org/10.1103/PhysRevB.94.054116
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