Electronic structures and magnetic order of ordered-Fe-vacancy ternary iron selenides TlFe1.5Se2 and AFe1.5Se2 (A=K, Rb, or Cs)

By the first-principles electronic structure calculations, we find that the ground state of the Fe-vacancies ordered TlFe(1.5)Se(2) is a quasi-two-dimensional collinear antiferromagnetic semiconductor with an energy gap of 94 meV, in agreement with experimental measurements. This antiferromagnetic order is driven by the Se-bridged antiferromagnetic superexchange interactions between Fe moments. Similarly, we find that crystals AFe(1.5)Se(2) (A=K, Rb, or Cs) are also antiferromagnetic semiconductors but with a zero-gap semiconducting state or semimetallic state nearly degenerated with the ground states. Thus, rich physical properties and phase diagrams are expected.