L21 and XA ordering competition in titanium-based full-Heusler alloys,Journal of Materials Chemistry C

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L21 and XA ordering competition in titanium-based full-Heusler alloys
Journal of Materials Chemistry C ( IF 5.7 ) Pub Date : 2017-10-20 00:00:00 , DOI: 10.1039/c7tc03909c
Xiaotian Wang _{1,

2,

3,

4,

5} , Zhenxiang Cheng _{5,

6,

7,

8} , Hongkuan Yuan _{1,

2,

3,

4} , R. Khenata _{9,

10,

11,

12,

13}

Affiliation

The site preference rule, i.e., that the atomic sites of transition-metal-elements X and Y are determined by the number of their valence electrons, has been widely used in the design of full-Heusler alloys X₂YZ and also used to explain their properties. In this work, the most popular Ti₂-based Heusler alloys are selected as targets to study the site preferences of their atoms by theoretical calculations. It is observed that most of them are likely to form the L2₁-type structure instead of the XA one. The reason for the site preference is explained on the basis of the calculated charge density differences. We further prove that each alloy shows abruptly different spintronic properties, depending on its L2₁-type or XA-type structures. This research can be regarded as a counterexample to the site preference rule and is instructive for the future design of full-Heusler alloy materials.

中文翻译：

钛基全霍斯勒合金的L2 ₁和XA订购竞争

位点优先规则，即过渡金属元素X和Y的原子位点由它们的价电子数决定，已被广泛用于全Heusler合金X ₂ YZ的设计中，并用于解释他们的属性。在这项工作中，选择最流行的Ti ₂基Heusler合金作为目标，以通过理论计算研究其原子的位点偏好。观察到它们中的大多数可能形成L2 ₁型结构，而不是XA ₁型结构。基于计算出的电荷密度差异来解释位点偏爱的原因。我们进一步证明，每种合金都表现出突然不同的自旋电子学性质，这取决于其L2 ₁型或XA型结构。这项研究可以看作是站点偏好规则的反例，对全赫斯勒合金材料的未来设计具有指导意义。

更新日期：2017-11-16

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