L21 and XA ordering competition in titanium-based full-Heusler alloys
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 Heusl...
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| Veröffentlicht in: | Journal of materials chemistry. C, Materials for optical and electronic devices Materials for optical and electronic devices, 2017-01, Vol.5 (44), p.11559-11564 |
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| container_title | Journal of materials chemistry. C, Materials for optical and electronic devices |
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| creator | Wang, Xiaotian Cheng, Zhenxiang Yuan, Hongkuan Khenata, R |
| description | 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. |
| doi_str_mv | 10.1039/c7tc03909c |
| format | Article |
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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. 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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.</description><subject>Alloys</subject><subject>Atomic properties</subject><subject>Charge density</subject><subject>Heusler alloys</subject><subject>L2-1 structure (crystals)</subject><subject>Mathematical analysis</subject><subject>Preferences</subject><subject>Titanium base alloys</subject><subject>Yttrium</subject><issn>2050-7526</issn><issn>2050-7534</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2017</creationdate><recordtype>article</recordtype><recordid>eNo9jU1LAzEURYNYsNRu_AUB19GXr5l5y1KqLQy4UeiuZJKMTEmTOplZ-O8NKN7NuZtzLyEPHJ44SHy29WQLAe0NWQrQwGot1e1_F9UdWed8hpKGV02FS7JrBacmOnrc0DQ6Pw7xk9p0ufppmIYU6RBpaSYO84V1JntH-zkEtvdzDn6kJoT0ne_Jojch-_UfV-TjZfe-3bP27fWw3bTMcokT072U3hjVCS40oMK66ZUztayVc4BeALfKaHQoJHDhLGoPvOeVQd0VUa7I4-_udUxfs8_T6ZzmMZbLU3EBoRJKyB8GwEwj</recordid><startdate>20170101</startdate><enddate>20170101</enddate><creator>Wang, Xiaotian</creator><creator>Cheng, Zhenxiang</creator><creator>Yuan, Hongkuan</creator><creator>Khenata, R</creator><general>Royal Society of Chemistry</general><scope>7SP</scope><scope>7U5</scope><scope>8FD</scope><scope>L7M</scope></search><sort><creationdate>20170101</creationdate><title>L21 and XA ordering competition in titanium-based full-Heusler alloys</title><author>Wang, Xiaotian ; Cheng, Zhenxiang ; Yuan, Hongkuan ; Khenata, R</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c139t-5f33eaa4b2125094978f4da7374dd09e201c4a59d923012dc95e01f16a95beaa3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2017</creationdate><topic>Alloys</topic><topic>Atomic properties</topic><topic>Charge density</topic><topic>Heusler alloys</topic><topic>L2-1 structure (crystals)</topic><topic>Mathematical analysis</topic><topic>Preferences</topic><topic>Titanium base alloys</topic><topic>Yttrium</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Wang, Xiaotian</creatorcontrib><creatorcontrib>Cheng, Zhenxiang</creatorcontrib><creatorcontrib>Yuan, Hongkuan</creatorcontrib><creatorcontrib>Khenata, R</creatorcontrib><collection>Electronics & Communications Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Journal of materials chemistry. 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| ispartof | Journal of materials chemistry. C, Materials for optical and electronic devices, 2017-01, Vol.5 (44), p.11559-11564 |
| issn | 2050-7526 2050-7534 |
| language | eng |
| recordid | cdi_proquest_journals_2010906242 |
| source | Royal Society Of Chemistry Journals 2008- |
| subjects | Alloys Atomic properties Charge density Heusler alloys L2-1 structure (crystals) Mathematical analysis Preferences Titanium base alloys Yttrium |
| title | L21 and XA ordering competition in titanium-based full-Heusler alloys |
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