First-Principle Study of Structural, Elastic, Electronic and Magnetic Properties of the Quaternary Heusler CoZrFeP

Many studies nowadays are available to predict the half-metallic behaviour of Heusler's quaternary compounds. Using the first principle study of the quaternary Heusler CoZrFeP, we examined its structural, electronic and magnetic properties with the full-potential linearized augmented plane wave (FP-LAPW) method within the generalized gradient approximation (GGA) and the generalized modified potential plus Becke-Johnson approximation (GGA-mBJ). Our quaternary Heusler CoZrFeP compound has shown a half-metallic ferromagnetism character with a small band gap in the minority spin which makes it an excellent candidate for the development of new devices in spintronic and magnetoelectronic. In order to know whether our Heusler quaternary CoZrFeP compound can be experimentally synthesized, we studied its mechanical stability by calculating its formation energy, cohesion energy and elastic constants.