CAJ | 학술논문

基于密度泛函理论(DFT)的第一原理超级原胞模型,计算了ZnO(101-0)非极性表面的结构.计算结果表明,顶层zn原子明显向体内弛豫0.0328nm,第2层zn原子的弛豫远离体材料0.0237 nm,使得它类似于表面原子.顶层O原子的弛豫仅为0.0146nm.导致表面Zn-0二聚体有强烈扭转.扭转角达9.2..计算结果与其他理论计算结论和实验结论吻合的很好.此外,还计算分析了ZnO的态密度.
기우밀도범함이론(DFT)적제일원리초급원포모형,계산료ZnO(101-0)비겁성표면적결구.계산결과표명,정층zn원자명현향체내이예0.0328nm,제2층zn원자적이예원리체재료0.0237 nm,사득타유사우표면원자.정층O원자적이예부위0.0146nm.도치표면Zn-0이취체유강렬뉴전.뉴전각체9.2..계산결과여기타이론계산결론화실험결론문합적흔호.차외,환계산분석료ZnO적태밀도.
The structure of the ZnO(101-0)non-polar surface is studied using ab initio slab calculations based on density functional theory. We find that the uppermost zinc atoms have a significant relaxation towards the bulk (0.328nm),and the Zn atoms in the second layer show a significant relaxation away from the bulk(0.0237nm),allowing them to appear as surface atoms, For oxygen atoms a small relaxation (0.0146nm)is found,which leads to a roation angle 9.2°of the Zn-O dimer on the surface .results in excellent agreement with experiment have been abtained for the geometric and electric structures, In addition, the density of state of ZnO bulk has been calculated.