高压下MgB_2的电子结构的第一性原理计算(英文)

First-principles calculations of electronic structure of MgB_2 under pressure

我们利用基于密度泛函理论框架下的广义梯度近似,结合全势(线性)缀加平面波方法,研究了高压下MgB2的电子结构,得到了几种压强下MgB2的电子能带结构.发现在Γ点σ带和π带随着压强的增大逐渐靠拢;体积的减小使价带带宽增大,而c/a的减小对这一变化没有贡献.

The electronic structure of MgB2 under pressure is investigated by using the full-potential （linearized） augmented plane-wave （（L） APW） method within the generalized gradient approximation correction （GGA）. The band structure calculations at different pressures are performed. It is found that, the electrons transfer from π band to a band, and the overall bandwidth is enlarged as the pressure raise. The volume compression contributes the bandwidth enlargement, and c/a ratio contributes the others.