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Significant Enhancement of Spin Polarization and Magnetism in the Surface State of Full‐Heusler Structural Cr2CoGa
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2020-04-23 , DOI: 10.1002/pssb.202000037 Anmin Zheng 1, 2 , Zhiming Tao 1 , Guoying Gao 2 , Hepeng Zheng 1
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2020-04-23 , DOI: 10.1002/pssb.202000037 Anmin Zheng 1, 2 , Zhiming Tao 1 , Guoying Gao 2 , Hepeng Zheng 1
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For pristine full‐Heusler structural L21‐Cr2CoGa thin films, full‐potential ab initio density‐functional theory (DFT) simulations within the generalized gradient approximation (GGA) are used to investigate the structural stability, the electronic and magnetic properties of the two possible (001) surfaces. It is found that: 1) the spin polarization at the CoGa‐terminated (001) surface state decreases to 27% from 69% in bulk due to the screening of the p‐electrons of the nonmagnetic sp atom Ga at surface; 2) the spin polarization at the Cr1Cr2‐terminated (001) surface state is remarkably increased to 92% owing to the much lower density of states of minority‐spin surface states at the Fermi level. Cr1 (Cr2) atomic magnetic moments at the Cr1Cr2‐terminated (001) surface are greatly increased compared to bulk. Furthermore, it is unveiled that the Cr1Cr2‐terminated (001) surface is more stable than the CoGa‐terminated (001) for the lower surface energy over the whole effective chemical potential. This surprising report indicates that the full‐Heusler structural L21‐type Cr2CoGa thin films are promising candidates for the next‐generation spintronic materials.
中文翻译：
完全Heusler结构Cr2CoGa的表面态中自旋极化和磁性的显着增强
对于原始的全Heusler结构L2 1 -Cr 2 CoGa薄膜，使用广义梯度近似（GGA）中的全电势从头计算密度泛函理论（DFT）模拟来研究结构的稳定性，电子和磁性。两个可能的（001）曲面。发现：1）由于屏蔽了表面非磁性sp原子Ga的p电子，CoGa终止（001）表面态的自旋极化从69％降低到27％；2）由于费米能级的少数自旋表面态的密度低得多，因此在Cr 1 Cr 2终止（001）表面态的自旋极化显着增加到92％。Cr 1（铬2）与整体相比，在Cr 1 Cr 2终止（001）表面的原子磁矩大大增加。此外，据揭示，在整个有效化学势范围内，Cr 1 Cr 2端基（001）的表面比CoGa端基（001）更稳定，表面能较低。这份令人惊讶的报告表明，全Heusler结构的L2 1型Cr 2 CoGa薄膜是下一代自旋电子材料的有希望的候选者。
更新日期：2020-04-23
中文翻译：
完全Heusler结构Cr2CoGa的表面态中自旋极化和磁性的显着增强
对于原始的全Heusler结构L2 1 -Cr 2 CoGa薄膜，使用广义梯度近似（GGA）中的全电势从头计算密度泛函理论（DFT）模拟来研究结构的稳定性，电子和磁性。两个可能的（001）曲面。发现：1）由于屏蔽了表面非磁性sp原子Ga的p电子，CoGa终止（001）表面态的自旋极化从69％降低到27％；2）由于费米能级的少数自旋表面态的密度低得多，因此在Cr 1 Cr 2终止（001）表面态的自旋极化显着增加到92％。Cr 1（铬2）与整体相比，在Cr 1 Cr 2终止（001）表面的原子磁矩大大增加。此外，据揭示，在整个有效化学势范围内，Cr 1 Cr 2端基（001）的表面比CoGa端基（001）更稳定，表面能较低。这份令人惊讶的报告表明，全Heusler结构的L2 1型Cr 2 CoGa薄膜是下一代自旋电子材料的有希望的候选者。
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