Regensburg 2019 – wissenschaftliches Programm
MA 4.13: Vortrag
Montag, 1. April 2019, 12:45–13:00, H52
Multifunctional Antiperovskites driven by Strong Magnetostructural Coupling — •Harish Kumar Singh, Ilias Samathrakis, Nuno Fortunato, and Hongbin Zhang — Institute of Materials Science, TU Darmstadt, Otto-Berndt-Straße 3, 64287 Darmstadt, Germany
Magnetic antiperovskites (APVs) show various stable magnetic ordering and among which noncollinear antiferromagnetic (AFM) states display many intriguing magnetic properties such as barocaloric, piezomagnetic, etc. In this work, we performed density functional theory calculations to evaluate the magnetic ground state, magnetocystalline anisotropy energy, piezomagnetic effect (PME), and intrinsic anomalous Hall conductivity (IAHC) of 57 APVs with chemical formula M3XZ (M= Cr, Mn, Fe, Co and Ni, Z= C and N). It is found that 20 compounds have noncollinear AFM state. By imposing 1% tensile and compressive biaxial strain, large piezomagnetic and piezospintronic effects are observed. For instance with 1% strain, the IAHC of Cr3PtN increased by 251 S/cm and Cr3IrN shows a strong PME with net magnetization of 0.21 µB/f.u. Detailed analysis on the electronic structure and lattice properties reveal that the underlying driving force can be attributed to strong magnetostructural coupling.