Striped antiferromagnetic order and electronic properties of stoichiometric LiFeAs from first-principles calculations

We investigate the structural, electronic, and magnetic properties of stoichiometric LiFeAs by using state-of-the-arts first-principles method. We find the magnetic ground-state by comparing the total energies among all the possible magnetic orders. Our calculated internal positions of Li and As are in good agreement with experiment. Our results show that stoichiometric LiFeAs has almost the same striped antiferromagnetic spin order as other FeAs-based parent compounds and tetragonal FeSe do, and the experimental fact that no magnetic phase transition has been observed at finite temperature is attributed to the tiny inter-layer spin coupling.