Investigations of the magnetic, mechanical and thermodynamic properties of cubic phase LaMO3 (M=Ti similar to Fe)

摘要

The magnetic, mechanical and thermodynamic properties of LaMO3 (M=Ti similar to Fe) have been systematically investigated using the first-principles calculations. The total magnetic moments of LaMO3 are mainly from the M atom, and the contributions from La and O are very small. For LaTiO3, LaVO3, LaCrO3 and LaMnO3 the total magnetic moments agree well with experiment, while with somewhat larger disagreement for LaFeO3. Using the GGA+U (U=5.6eV), the calculated magnetic moment of LaFeO3 is 4.98(B), which is in agreement with experiment data. The elastic constants and Vickers hardness suggest that LaMO3 are mechanically stable and soft materials. The B/G ratios indicate that all of LaMO3 are ductile except LaVO3 and LaCrO3.The LaCrO3 has the highest Debye temperature, while LaVO3 has the lowest Debye temperature.