This database contains computationally generated atomic structures of hydrogen-doped SmNiO3 in VASP structural format (*.vasp) archived in vasp_structure.zip.
Starting from the Pbnm crystal structure of pristine SmNiO3 at a high-temperature phase, we constructed a 2x1x1 supercell with eight formula units containing 16 side O and 8 apical O atoms, and all the possible H patterns were considered by a combinatorial structure-generation approach using the Supercell program by increasing the number of the doped H atoms from one to nine.
In each case, we considered two patterns of hydrogen doping; in one case hydrogen atoms are bonded to the apical oxygen and in the other case hydrogen atoms are bonded to the side oxygens, resulting in 1Hap, 1Hsd, 2Hap, 2Hsd, .. , 9Hsd sets of calculations.
In total, 3279 and 42 structures were prepared for the side and apical doping, respectively.
DFT calculations optimized all the generated structures with projector-augmented-wave (PAW) pseudopotentials and the Perdew Burke Ernzerhof exchange-correlation functional with the Hubbard-U correction (PBE+U) implemented in the Vienna Ab Initio Simulation Package (VASP) code. Ferromagnetic configuration was considered for simplicity.
VASP input files (INCAR and KPOINTS in vasp_input.zip) and the calculated total energies (vasp_output.zip) are included as additional information.
4Hsd_0130.vasp file describes the most stable structure among structures including four H atoms bonding to side O atoms. We call it 4H structure.
Input and output files for HSE calculation with Wannier interpolation performed to the 4H structure (the unit cell is cut in half by using the symmetry) are also included as vasp_hse_wan.zip.