H,O,N,He原子掺杂Al原子的第一性原理研究

采用密度泛函理论框架下的第一性原理平面波赝势方法,对Al中分别加入H,O,N和He原子后的晶体状态进行了研究.通过晶体结构和形成能分析比较了杂质原子占据不同位置的难易程度及对晶体稳定性的影响,并从态密度、电荷密度和电荷布居的角度,分析了其电子结构.结果表明:H、O和N原子占据金属Al的四面体间隙最稳定,而He原子主要占据金属Al的八面体间隙. O和N原子与Al原子具有强烈的共价作用,H原子与Al原子存在共价作用但相对较弱,而He原子与Al原子的相互作用以范德华力为主.进一步揭示了四种原子在金属Al中不同行为的电子机制.

First-principles study of H, O, N and He atom doped interstitial sites of Al

Based on the density functional theory, the crystal structure of H, N, O and He atoms in V metal are studied by using the first-principles calculation method. The site occupations of H, O, N and He atoms in the interstitials of the Al lattice are discussed by crystal structure and formation energy. And, analyze electronic structure of Al by density of states, charge density and charge population. The study of results show that H, O and N atoms are in tetrahedron interstice and He atom is more stable in octahedral interstice of Al metal. In addition, the character of the bond between O, N and Al atom are strongly covalent state. Also, the character of the bond between H and Al atom is week. While the interactions between He and Al atom is dominated by Van der Walls force. Announce different behavior of electronic structure by H, O, N and He in Al atom to move forward a single step.