A theoretical investigation of the α-MnO2 (1 1 0) surface

- Different α-MnO2 (1 1 0) surface terminations are simulated by DFT method.
- The magnetic arrangements of α-MnO2 (1 1 0) surfaces are considered.
- The stable α-MnO2 (1 1 0) surface with hydroxyl groups is calculated and compared with experimental results.