The structural, elastic, electronic, magnetic and optical properties of the Zn0.75V0.25X (X = S, Se or Te)

被引：0
|
作者：
Feng, Zhong-Ying [1 ,2 ]
Yang, Yan [1 ,3 ]
Zhang, Jian-Min [1 ]
机构：
[1] Shaanxi Normal Univ, Coll Phys & Informat Technol, Xian 710119, Shaanxi, Peoples R China
[2] Taiyuan Inst Technol, Dept Sci, Taiyuan 030008, Shanxi, Peoples R China
[3] North Univ China, Coll Sci, Dept Phys, Taiyuan 030051, Shanxi, Peoples R China
来源：
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS | 2018年 / 29卷 / 12期
关键词：
HALF-METALLIC FERROMAGNETISM; ROOM-TEMPERATURE FERROMAGNETISM; TOTAL-ENERGY CALCULATIONS; AB-INITIO; 1ST PRINCIPLE; ZNS; 1ST-PRINCIPLES; ZNTE; STABILITY; CR;
D O I：
10.1007/s10854-018-9070-8
中图分类号：
TM [电工技术]; TN [电子技术、通信技术];
学科分类号：
0808 ; 0809 ;
摘要：
The structural, elastic, electronic, magnetic and optical properties of the Zn0.75V0.25X (X = S, Se or Te) have been investigated by the spin-polarized first-principles calculations. The optimized lattice constant increases with the increasing anions radius of S2-, Se2- and Te2-. All the Zn0.75V0.25X systems show the ductile and half-metallic characters. The spin exchange splitting energy increases but the absolute value of the exchange splitting energy decreases for Zn0.75V0.25S, Zn0.75V0.25Se and Zn0.75V0.25Te successively, and the p-d exchange constant is greater than s-d exchange constant . The static dielectric constants , the maximum value of , static refractive indexes and the maximum value of get the biggest values for Zn0.75V0.25Se among Zn0.75V0.25X (X = S, Se or Te). Compared with pure ZnX, the new absorption peaks occur in the energy range of 0-1.4 eV for Zn0.75V0.25X systems. The results provide a certain degree of helpful theoretical guidance for the application of the Zn0.75V0.25X in spintronics devices and optical detectors.
引用
收藏
页码：10190 / 10203
页数：14
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