Electronic structure and structural stability of LaAl2 and LaAl3—A comparative study

The large structural stability regime of LaAl₂ and LaAl₃ as a function of pressure is investigated by the band structure calculations using the FP-LAPW method. An earlier experimental study has revealed that there is no structural phase transition at ∼35 and ∼30 GPa for LaAl₂ and LaAl₃, respectively. Our calculations indicate that in the density of states curve of LaAl₂, the Fermi level (E_F) lies in a slope between bonding maxima and antibonding minima. At high pressures the E_F moves slightly towards the valley, but this shifting does not affect its structural stability. In LaAl₃, the E_F falls in a flat region in the density of states and does not move even up to 33 GPa. The band dispersion curves for both the compounds show movement of bands under the influence of pressure. Some of them cross the Fermi level leading to so called Lifshitz transitions. However, it is seen that these electronic changes do not manifest into any volume anomaly in LaAl₃ under pressure. Our study clearly shows that the density of states behavior for LaAl₂ and LaAl₃ satisfies the Yamashita-Asano criterion for structural stability. The theoretical equations of state, bulk modulus and its pressure derivative values are compared with the experimental values.