Half metallicity in Sr2CrOsO6 via Na doping

被引：9

作者：

Zu, Ningning ^{[1
]}

Wang, Jing ^{[2
]}

Wang, Ying ^{[1
]}

Wu, Zhijian ^{[1
]}

机构：

[1] Chinese Acad Sci, Changchun Inst Appl Chem, State Key Lab Rare Earth Resource Utilizat, Changchun 130022, Peoples R China

[2] Yanshan Univ, Key Lab Appl Chem, Qinhuangdao 066004, Peoples R China

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2015年 / 636卷

基金：

中国博士后科学基金; 中国国家自然科学基金;

关键词：

Transition metal alloys and compounds; Half metals; Spin-orbit effects; Computer simulations; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; CURIE-TEMPERATURE; BASIS-SET; MAGNETORESISTANCE; TRANSITION; SR2FEMOO6; METALS;

D O I：

10.1016/j.jallcom.2015.02.173

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The insulating Sr2CrOsO6 has the highest Curie temperature of 725 K among the double perovskites so far. In this study, by doping with Na, NaSr5Cr3Os3O18 and NaSrCrOsO6 are investigated by using the density functional theory. The calculated results indicated that the hole generated by Na goes to Os 5d t(2g) orbitals. This makes one of the insulating spin channels in Sr2CrOsO6 to be metallic in the Na-doped compounds. Thus, they become half metals. The estimated magnetic ordering temperature is 579 K for NaSr5Cr3Os3O18 and 615 K for NaSrCrOsO6, which are higher than the room temperature. Therefore, we expect that the Na-doped Sr2CrOsO6 would be promising candidates as spintronic material. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：257 / 260

页数：4

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