First-principles study on structural, mechanical, and magneto-electronic properties in new half-metallic perovskite LiBeO3

Abstract This study reports on the structural, mechanical and magneto-electronic properties for new perovskite compound LiBeO 3 . In this paper, the Full Potential Linearized Augmented Plane Wave method is used to investigate these properties. The structural optimization reveals that its ferromagnetic state is more stable than those of the non-magnetic and anti-ferromagnetic phases. The calculated elastic constants and formation energy indicate that LiBeO 3 is mechanically stable and experimentally synthesizable, respectively. Around the Fermi energy, the main contribution to the total DOS is due to O-p states. The studied compound is ferromagnetic half-metal with a large band gap of 7.73 eV in the spin-up channel, originated mainly by an energetic downshift of O-p orbital in this spin-direction. The calculated total magnetic moment is an integer value of 3 μ B , which confirms the half-metallic character of LiBeO 3 . It is also characterized by a Curie temperature of 823 K, computed using mean field theory. Moreover, the half-metallicity is maintained under the pressure up to a value of 24.7 GPa. To the best of our knowledge, LiBeO 3 is the first investigated half-metallic perovskite without a transition metal.