Berlin 2018 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 40: Topical Session (Symposium MM): Big Data in Materials Science - Managing and exploiting the raw material of the 21st century

MM 40.4: Vortrag

Mittwoch, 14. März 2018, 16:15–16:30, TC 006

High Throughput Screening for Novel Non-magnetic Antiperovskites — •Harish K. Singh, Ingo Opahle, and Hongbin Zhang — Institute of Materials Science, TU Darmstadt, Otto-Berndt-Straße 3, 64287 Darmstadt, Germany

Analogous to ABO₃ perovskite compounds, antiperovskite materials are one of the most commonly explored materials in recent years, due to many intriguing physical properties, such as superconductivity, solid electrolytes in batteries, thermoelectricity etc. In this work, we focus on nonmagnetic antiperovskite in the Pm3m space group with chemical formula M₃XY, where M and X are s-block, d-block (except Cr-Ni), and p-block elements (except noble gas, Po and At), and Y is B, N and C. This results in approximately 9,500 compounds. We carried out high throughput density functional theory calculations to evaluate the stability, including thermodynamical, mechanical, and dynamical stabilities, which are obtained by evaluating the formation energy together with the convex hull, elastic constants, and phonon dispersion, respectively. The distance from the convex hull is evaluated by considering all possible decompositions into binary and ternary compounds from the Materials Project database. Many novel non-magnetic antiperovskites compounds are predicted which satisfy all the above mentioned stability criteria, with interesting electronic properties awaiting for further experimental validation.