摘要
基于密度泛函理论结合非平衡格林函数,对MgB2晶胞的电子输运性质进行了第一性原理计算,结果得到MgB2晶胞的c轴垂直于z轴方向(电子传输方向)时的电导大于c轴平行于z轴方向时的电导,在外电压为(0～0.9V)范围内,电导比较稳定,其伏安曲线表现出线性特征,并从透射谱、投影态密度与电荷转移量对电子输运性质进行了分析与讨论.
The electronic transport properties of MgB2 unit cell were calculated by first principles of density functional theory combined with non-equilibrium green＇s function. The results show that the conductance of MgB2 unit cell when the c axis is perpendicular to the direction of z axis （electronic transfer） is greater than the conductance of the c axis is parallel to the z ax- is direction. Within the scope of the small bias voltage （0-0.9 V）, the conductance is stable, so the I-U curve shows the line- ar characteristics. We analyzed it from the transmission spectrum, projection density of states and charge transfer.
出处
《河南师范大学学报（自然科学版）》
CAS
北大核心
2013年第4期55-58,共4页
Journal of Henan Normal University(Natural Science Edition)
基金
四川省教育厅科研基金项目(13ZB0207)
地方高校国家级大学生创新创业训练项目(201210641105)
关键词
电子输运
密度泛函理论
非平衡格林函数
二硼化镁
electronic transport
density functional theory
non-equilibrium Green＇s function
magnesium diboride
