Based on a first-principles density functional plane-wave ultrasoft pseudopotential method,the surface properties of two different types of terminated CrB2(0001)are calculated and compared,such as surface relaxation,s...Based on a first-principles density functional plane-wave ultrasoft pseudopotential method,the surface properties of two different types of terminated CrB2(0001)are calculated and compared,such as surface relaxation,surface energy and electricity structure.The results of surface relaxation show surface interlayer distance converges rapidly for both terminated CrB2(0001)when the number of the atoms layers reaches 9.Through analysis of charge density difference and partial density of states(PDOS),it can be concluded that CrB2(0001)models with B termination have smaller interface energy,stronger electronic interaction than another models and the form of termination is more stable.展开更多
文摘Based on a first-principles density functional plane-wave ultrasoft pseudopotential method,the surface properties of two different types of terminated CrB2(0001)are calculated and compared,such as surface relaxation,surface energy and electricity structure.The results of surface relaxation show surface interlayer distance converges rapidly for both terminated CrB2(0001)when the number of the atoms layers reaches 9.Through analysis of charge density difference and partial density of states(PDOS),it can be concluded that CrB2(0001)models with B termination have smaller interface energy,stronger electronic interaction than another models and the form of termination is more stable.
