类MgB_2硼化物晶体电子结构比较研究

Comparative study on electronic structures of MgB_2-like borides

应用准确的第一原理方法 ,对 8种类MgB2 超导体结构的二硼化物进行了电子结构比较研究 ,发现其中的超导体具有特殊的能带属性 .对其在高压下态密度的变化情况做了对照 .

The accurate first-principle method was used to calculate the electronic structures of eight MgB2 like borides at ambient and under high pressure conditions. Their electronic structures were compared with each other. The results may be helpful to modulate physical properties of the borides under high pressure.