First-principles investigations of structural, electronic and magnetic properties of cubic LaMnO3

Using first-principle density functional calculations, the structural, electronic and magnetic properties of cubic perovskite LaMnO3 were studied by means of the full-potential linear muffin-tin orbital method. Calculations were performed within the local spin density approximation (LSDA) to the exchange correlation potential. The magnetic phase stability was determined from the total energy calculations for both ferromagnetic (FM) and non-magnetic (NM) phases. Our calculations show that the magnetic phase is more stable than the non-magnetic phase. To our knowledge the elastic constants of this compound have not yet been measured or calculated, hence our results serve as a first quantitative theoretical prediction for future study. Additionally, the band structure, the density of state and the magnetic moments were analyzed.