Abstract: Based on the first principle of the density functional theory（DFT），the CASTEP module of Materials Studio was used to optimize the albite crystal cell. The parameters of optimization were set as that the exchange correlation functional was GGA-PBESOL，the Brillouin zone was sampled using Monkhorst and Pack special k points of a 2×2×4 grid，and the plane wave cut-off energy was 700 eV. Mulliken charge population showed that O atom was electron acceptor and the rest atoms were electron donors. Mulliken bond population indicated that Na-O bond was the easiest to break，Na+ would dissolve in water and made the surface of albite negatively charged，which was easy to be acted by cation collector. Energy band structure showed that albite was an insulator. Analysis of the density of states showed that the density of state near Fermi energy level was mainly attributed to 2p orbit of O，so the activity of the O atom was strong when it participated in the chemical reac? tion and it was the active site of mineral flotation. The albite（010 ）surface was selected to studied，and the atomic layers were 3 and the thickness of the vacuum layer was 1.5 nm，there were obvious differences of Mulliken bond population between surface system and bulk system，and the surface energy was calculated to be 1.309 7 J/m². The results can provide the? oretical reference for flotation separation of spodumene from albite from the crystal chemical characteristics.

Key words: Albite, Density functional theory, Crystal structure, （010 ）surface, Floability