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Bulk and surface DFT investigations of the electronic and magnetic properties of CsXNO (X = Mg, Ca and Sr) quaternary Heusler alloys
Materials Chemistry and Physics ( IF 4.6 ) Pub Date : 2020-07-01 , DOI: 10.1016/j.matchemphys.2020.122923
Mohammad Rostami , Mohammad Afkani , Mohammad Reza Torkamani , Faramarz Kanjouri

Abstract The structural, electronic and magnetic properties of the bulk and (001) surfaces of CsXNO (X = Mg, Ca and Sr) quaternary Heusler alloys are investigated. It is found that all of the compounds are half-metallic ferromagnets with a magnetic moment of 2 μ B which obeys the Slater–Pauling rule. The half-metallic gaps are calculated to be 0.84, 0.80 and 0.82 eV for CsMgNO, CsCaNO and CsSrNO, respectively. It seems that the shift of the bands due to the rather strong p–p exchange interaction leads to half-metallic ferromagnetism in these compounds. They can also maintain their half-metallic properties under great stresses and the calculated Curie temperatures are 705.14, 504.85 and 488.82 K for CsMgNO, CsCaNO and CsSrNO, respectively. The (001) surfaces of the compounds are also simulated using the symmetric slab model. The results of the calculation of surface energies indicate that NO-terminated surface is more stable than CsX-terminated surface. The half-metallicity is also well preserved on the NO-terminated surface, however the bulk half-metallicity is destroyed by the surface states on the CsX-terminated slab. Considering the 100 % ferromagnetic spin polarization in bulk and surface beside high Curie temperature make these materials excellent candidates for spintronic applications.

中文翻译:

CsXNO(X = Mg、Ca 和 Sr)四元 Heusler 合金的电子和磁性的整体和表面 DFT 研究

摘要 研究了 CsXNO(X = Mg、Ca 和 Sr)四元 Heusler 合金的块体和 (001) 表面的结构、电子和磁性能。发现所有化合物都是半金属铁磁体,磁矩为 2 μ B,符合 Slater-Pauling 规则。对于 CsMgNO、CsCaNO 和 CsSrNO,计算出的半金属间隙分别为 0.84、0.80 和 0.82 eV。似乎由于相当强的 p-p 交换相互作用导致的能带移动导致这些化合物中的半金属铁磁性。它们还可以在很大的应力下保持其半金属特性,计算出的 CsMgNO、CsCaNO 和 CsSrNO 的居里温度分别为 705.14、504.85 和 488.82 K。化合物的 (001) 表面也使用对称板模型进行模拟。表面能的计算结果表明NO末端表面比CsX末端表面更稳定。在 NO 终止的表面上也很好地保留了半金属性,但是体半金属性被 CsX 终止的平板上的表面状态破坏了。考虑到 100% 的体和表面铁磁自旋极化以及高居里温度,使这些材料成为自旋电子应用的优秀候选材料。
更新日期:2020-07-01
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