Dresden 2017 – wissenschaftliches Programm
MA 41.7: Vortrag
Mittwoch, 22. März 2017, 16:45–17:00, HSZ 101
High throughput screening for magnetic antiperovskites M3XY (M = Cr, Mn, Fe, Co, and Ni, and Y = C or N) — Zeying Zhang, •Harish K. Singh, and Hongbin Zhang — Institute of Materials Science, TU Darmstadt, Jovanka-Bontschits-Str. 2, 64287 Darmstadt, Germany
Like perovskite materials, compounds with antiperovskite structure show many intriguing physical properties like superconductivity, barocaloric effect, negative thermal expansion etc. In the present work, we investigate the stability of antiperovskite M3XY (M = Cr, Mn, Fe, Co, and Ni, and Y = C or N) compounds based on extensive first-principles calculations. Assuming crystal structures with Pm3m space group, the thermodynamic, mechanical, and dynamical stabilities have been examined by evaluating the formation energy, elastic constants, and phonon spectra. The distance from the convex hull has been evaluated by considering all possible decompositions into binary compounds available in the Materials Project database. In order to benchmark our calculations, the stability criteria have been validated on existing antiperovskite materials. Based on the calculations, we predict more than 20 new antiperovskite compounds which satisfy all the above mentioned stability criteria. We hope our work will stimulate more experimental efforts to synthesize and characterize the predicted novel antiperovskite materials.