Origin of d0 half-metallic characteristic in DO3-type XO3 (X=Li, Na, K and Rb) compounds
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- 作者：Xiaotian Wanga ; b ; Zhenxiang Chengb ; cheng@uow.edu.au" class="auth_mail" title="E-mail the corresponding author ; Jianli Wangb ; Habib Rozalec ; Juntao Yangd ; Zheyin Yub ; Guodong Liua ; gdliu1978@126.com" class="auth_mail" title="E-mail the corresponding author
- 关键词：d0 HM ferromagnets ; First-principles calculations ; Uniform strain ; DO3 structure
- 刊名：Journal of Magnetism and Magnetic Materials
- 出版年：2016
- 出版时间：15 August 2016
- 年：2016
- 卷：412
- 期：Complete
- 页码：95-101
- 全文大小：2638 K
文摘
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In an attempt to combine the properties of DO3-type and d0 HMFs, XO3 have been designed.
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The electronic structures and magnetism of the XO3 have been studied.
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The effect of uniform strain on the spin polarization ratio have been tested.
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The origin of the d0 HM character have been explained.
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Total energy calculation and structure stability have been performed.