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Ternary iron selenide<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi mathvariant="normal">K</mml:mi><mml:mrow><mml:mn>0</mml:mn><mml:mo>.</mml:mo><mml:mn>8</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>Fe<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow /><mml:mrow><mml:mn>1</mml:mn><mml:mo>.</mml:mo><mml:mn>6</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>Se<mml:math xmlns:mml…
We have studied electronic and magnetic structures of K$_{0.8+x}$Fe$_{1.6}$Se$_2$ by performing the first-principles electronic structure calculations. The ground state of the Fe-vacancies ordered K$_{0.8}$Fe$_{1.6}$Se$_2$ is found to be a quasi-two-dimensional blocked checkerboard antiferromagnetic (AFM) semiconductor with an energy gap of 594 meV and a large ordering magnetic moment of 3.37 …