The investigation of electronic nature and mechanical properties under spin effects for new half-metallic ferromagnetic chalcogenides Ag3CrX4 (X = S, Se, and Te)

Abstract

This study presents the electronic and mechanical characteristics of ternary silver-based Ag3CrX4 (X = S, Se, and Te) chalcogenides having simple cubic crystalline structure (SC), conforming P4-3m (space group: 215) that are studied under the spin-polarized Generalized Gradient Approach (GGA) within the framework of the Density Functional Theory (DFT). The stable magnetic phase has been determined as the ferromagnetic (FM) phase for all studied systems. Then, phase stability, mechanical, thermal and electronic characteristics of Ag3CrX4 chalcogenides have been reported. In the calculated spin polarized electronic band structures for Ag3CrX4 chalcogenides, as an indicator of half-metallic behavior, metallicity has been observed in the majority spin channel, while indirect band gaps (1.04 eV for Ag3CrS4, 1.10 eV for Ag3CrSe4, and 1.25 eV for Ag3CrTe4) have been determined in the minority spin channel. Moreover, Ag3CrX4 chalcogenides have been found as thermodynamically stable and structurally synthesizable considering the calculated negative formation enthalpies. Elastic constants of studied chalcogenides satisfying Born-Huang criteria's pointed out the mechanical stability of materials. The predicted mechanical properties determined with elastic constants revealed that Ag3CrX4 chalcogenides belong to soft and ductile material family. © 2020