Ab Initio Probing of the Magnetic and Electronic Properties of ThCr2Si2-Like Charge-Balanced KFeAgTe2

Abstract

Based on density functional theory band structure calculations, we address the magnetic and electronic properties of KFeAgTe2 system. This phase belongs to the newest family of ThCr2Si2-type ternary iron-chalcogenide materials AxFe2−yCh2 (A= alkali metals or Tl, Ch= Se or S, discovered in 2010) which have aroused recently a tremendous interest and triggered intense studies owing to intriguing coexistence of metal vacancy ordering, antiferromagnetism, and superconductivity. But, unlike AxFe2−yCh2, KFeAgTe2 is a Te-containing ThCr2Si2-type phase, includes a large amount of the noble metal and is free of vacancies. Here, by means of first-principles FLAPW-GGA calculations, the spin ordering of the magnetic ground state, total and partial densities of states for KFeAgTe2 were obtained for the first time and analyzed in comparison with the related AxFe2−yCh2 systems.