超导体二硼化镁电子结构和掺杂研究

Study on the Electronic Structures and Doping of MgB_2 as s Superconductor

利用基于密度泛函理论(DFT)的线性缀加平面波方法(LAPW)对多频带双能隙超导体二硼化镁进行电子结构研究,研究了二硼化镁的电子能带图、态密度(DOS)和电荷密度.对二硼化镁进行电子掺杂和空穴掺杂,分别用铝原子代替镁原子,碳原子代替硼原子,对其能带和电荷密度的改变进行探讨.

The work is based on the density functional theory,linear augmented plane-wave method.We study the electronic structure of two superconducting energy gap magnesium diboride.During the calculation of electron-doped and hole doping in MgB2,we use aluminum atoms to replace Mg atoms,carbon atoms instead of boron atoms,and discuss the change of the band and charge density.