期刊
PHYSICAL REVIEW LETTERS
卷 106, 期 8, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.106.087005
关键词
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资金
- National Natural Science Foundation of China
- MOST, China
By the first-principles electronic structure calculations, we find that the ground state of the Fe-vacancies ordered TlFe1.5Se2 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.
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