Phase Transition, Electronic and Magnetic Properties of CsN and RbN Alloys under Pressure

	Phase Transition, Electronic and Magnetic Properties of CsN and RbN Alloys under Pressure
	Wei, Xiao-Ping 1; Zhang, Ya-Ling2 ; Wang, Qing 1; Deng, Jian-Bo 3
刊名	ACTA PHYSICA POLONICA A
	2015-09-01
卷号	128 页码:373-376
ISSN号	0587-4246
英文摘要	Using full-potential local-orbital minimum-basis method within density functional theory, we study the phase transition, electronic and magnetic properties of CsN and RbN alloys under external pressure. Concerning the phase transition, we consider three possible crystal structures, including caesium chloride (CsCl), rock salt (RS) and zinc blende (ZB) ones. Calculations of enthalpy exhibit that a pressure-induced phase transition occurs between the three structures, and the phase transitions are difficult to be distinguished under ambient condition (P = 0 GPa). As the further increase of pressure, they can be specified clearly. In addition, the electronic calculations indicate that both alloys are half-metallic ferromagnets with a total magnetic moment of 2.000 mu B, which is promising for fabricating spin injection devices. Finally, we discuss the electronic and magnetic properties of CsN and RbN under external pressure. A pressure-induced delocalized electronic states and magnetic phase transition are observed in RbN and CsN alloys.
资助项目	Young Scholars Science Foundation of Lanzhou Jiaotong University[2015028]
WOS关键词	HALF-METALLIC FERROMAGNETISM ; BAND-STRUCTURE ; 1ST-PRINCIPLES CALCULATIONS ; HEUSLER ALLOYS ; AB-INITIO ; COMPOUND ; SURFACE ; FE3O4 ; CRO2 ; FE
WOS研究方向	Physics
语种	英语
出版者	POLISH ACAD SCIENCES INST PHYSICS
WOS记录号	WOS:000366356700024
资助机构	Young Scholars Science Foundation of Lanzhou Jiaotong University
内容类型	期刊论文
源URL	[http://119.78.100.186/handle/113462/41256]
专题	中国科学院近代物理研究所
通讯作者	Wei, Xiao-Ping
作者单位	1.Lanzhou Jiaotong Univ, Sch Math & Phys, Lanzhou 730070, Peoples R China 2.Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Peoples R China 3.Lanzhou Univ, Dept Phys, Lanzhou 730000, Peoples R China
推荐引用方式 GB/T 7714	Wei, Xiao-Ping,Zhang, Ya-Ling,Wang, Qing,et al. Phase Transition, Electronic and Magnetic Properties of CsN and RbN Alloys under Pressure[J]. ACTA PHYSICA POLONICA A,2015,128:373-376.
APA	Wei, Xiao-Ping,Zhang, Ya-Ling,Wang, Qing,&Deng, Jian-Bo.(2015).Phase Transition, Electronic and Magnetic Properties of CsN and RbN Alloys under Pressure.ACTA PHYSICA POLONICA A,128,373-376.
MLA	Wei, Xiao-Ping,et al."Phase Transition, Electronic and Magnetic Properties of CsN and RbN Alloys under Pressure".ACTA PHYSICA POLONICA A 128(2015):373-376.