FP-LAPW investigation of structural, electronic, and thermodynamic properties of Al3V and Al3Ti compounds

A theoretical study of structural and electronic properties of the intermetallic compounds Al3V and Al3Ti is presented; using the full-potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). In this approach, both the local density approximation (LDA) and the generalized gradient approximation (GGA) were used for the exchange-correlation potential calculation. The calculated total energy for both compounds shows that the distorted D022 structure is energetically more stable than the L12 structure. The electronic structure exhibits a pseudo-gap near the Fermi level. The quasi-harmonic Debye model is used to predict the temperature and pressure effects on the molecular volume, Debye temperature, heat capacity, and thermal expansion coefficient.