Structural and electronic properties of U2Ti: A first principles study

摘要

Uusing the state of the art first principles calculation, we report the structural, electronic, and thermodynamic properties of U_2Ti, U, and Ti. All calculations have been performed using a plane wave (PW) based pseudopotential method under the framework of spin polarized density functional theory. The electron-ion interaction and the exchange correlation energy are described using the projector-augmented wave (PAW) method and the generalized gradient approximation (GGA) scheme, respectively. The effect of the relativistic spin-orbit interaction on these properties has been investigated. The results are analyzed to obtain the structural parameters, lattice constants, bulk moduli, electronic specific heat, and the compound formation energy. On the basis of energetics, the formation energy (A|H at 0 K) of U2Ti compound is estimated to be - 30.84 kJ/mol. A satisfactory agreement between the present investigation and available experimental data demonstrates the applicability of PW based PAW approach for such systems. Further, the nature of chemical bonding between U and Ti atoms in the U2Ti is illustrated by comparing their electronic density of state spectrum.