基于密度泛函理论的第一性原理方法,对闪锌矿结构CrTe和CrTe/ZnTe (001)异质结的电子结构和自旋极化输运性质进行了计算研究.结果表明,CrTe是一种很好的半金属铁磁体,具有4.00μB/分子的磁矩和很大的半金属隙(0.84 eV).计算得到的电流-电压曲线显示CrTe/ZnTe(001)异质结具有优良的自旋二极管效应,因此,CrTe在自旋电子器件中应该有一定的应用.并从能带理论角度解释了CrTe/ZnTe(001)异质结中产生自旋二极管效应的机理.
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