First-principles study of the (001) surface of half-metallic cubic BaCrO3

Abstract First-principles calculations have been performed to study the (001) surfaces of half-metallic cubic BaCrO 3 with BaO and CrO 2 terminations by employing density function theory under the generalized gradient approximation (GGA)+ U (Hubbard parameter). Surface relaxations reveal that the CrO 2 -terminated surface could be rougher than the BaO-terminated surface and an oscillatory ( − + − ) damping ( | Δ d 12 | > | Δ d 23 | > | Δ d 34 | ) relaxation phenomenon appears for both the BaO-termination and the CrO 2 -termination. Meanwhile, the grand thermodynamic potential F indicates that only the BaO-terminated surface can exist steadily in the range of the accessible values of the CrO 2 chemical potential. The electronic structure calculations predict that BaO-terminated surface preserves the bulk's half-metallic property. For the CrO 2 -terminated surface, surface states can be identified which result in the deterioration of its half-metallicity.