Mechanical Perspective of CsSe Half‐Metallic Ferromagnet from DFT

Abstract

AbstractCsSe is reported as a half‐metallic ferromagnet compound which is optimized using the first principle calculation, but it is yet to prepared experimentally. CsCl‐type and NaCl‐type structures are preferred in literature to form from their electronic structures. Whether these two structures physically withstand or not is still unclear. Their mechanical properties can give a clear picture. The present study works in this direction and uncovers the mechanical perspective using DFT (Density Functional Theory) framework. The elastic stiffness tensor is obtained first, evaluated the mechanical parameters and then revealed how the mechanical formation is possible. Overall study elucidates to the evidence of why the CsSe compound occurs in CsCl‐type and how it has withstood at a room temperature using the elastic and mechanical properties through DFT. The stability of CsCl‐type has been confirmed from the phonon dispersion by DFPT (Density Functional Perturbation Theory) in this paper. The study also conducted the examination of the CsCl‐type's spintronic nature.