论文标题
Mn $ _2 $ ruz/mgo（001）杂音的Ab-Initio研究Mn $ _2 $ _2
Ab-initio study of electronic and magnetic properties of Mn$_2$RuZ/MgO (001) heterojunctions (Z= Al, Ga, Si, Ge)
论文作者
论文摘要
使用第一原理计算，我们研究了Mn $ _2 $ ruz（z = al，ga，si，ge）及其与MGO沿（001）方向的异质界。所有这些合金都具有HG $ _2 $ cuti-Type逆助力合金结构和铁磁基态。我们的研究揭示了半金属电子结构，具有高度自旋的$Δ_1$频段，这是对原子疾病的强大性。接下来，我们研究了MN $ _2 $ RUAL/MGO和MN $ _2 $ RUGE/MGO HETEROJUCTIONS的电子结构。我们发现，与MNRU终止的界面相比，MNAL-或MNGE终止的界面在能量上更有利。界面状态出现在Mn $ _2 $ ruge/mgo交界处的少数派自旋差距的费米级别。我们讨论了这些界面状态在每个组成原子周围的本地环境方面的起源。另一方面，在MN $ _2 $ RUAL/MGO交界处，散装MN $ _2 $ RUAUL的高自旋极化独立于其终止。
Using first-principles calculations, we studied Mn$_2$RuZ (Z=Al, Ga, Si, Ge) and their heterojunctions with MgO along (001) direction. All these alloys possess Hg$_2$CuTi-type inverse Heusler alloy structure and ferrimagnetic ground state. Our study reveals the half-metallic electronic structure with highly spin-polarized $Δ_1$ band, which is robust against atomic disorder. Next we studied the electronic structure of Mn$_2$RuAl/MgO and Mn$_2$RuGe/MgO heterojunctions. We found that the MnAl- or MnGe-terminated interface is energetically more favorable compared to the MnRu-terminated interface. Interfacial states appear at the Fermi level in the minority-spin gap for the Mn$_2$RuGe/MgO junction. We discuss the origin of these interfacial states in terms of local environment around each constituent atom. On the other hand, in the Mn$_2$RuAl/MgO junction, high spin polarization of bulk Mn$_2$RuAl is preserved independent of its termination.
