Theoretical study of the electronic structure and hydrogen adsorption properties in B2-TiFe thin films with Pd coating

The electronic structure of Pd-covered TiFe (0 0 1) surface was studied using the full-potential linearized augmented plane wave method with local density approximation for the exchange-correlation potential. The electronic structure changes introduced by Pd in the surface layers of B2-TiFe (0 0 1) are analyzed. The influence of hydrogen and oxygen on the electronic properties and surface electronic structure of clean B2-TiFe (0 0 1) and with monolayer of Pd is discussed.