Calculation of Half-Metal, Debye and Curie Temperatures of CoeVAl Compound： First Principles Study

By FP-LAPW calculations, the structural, elastic, Debye and Curie temperatures, electronic and magnetic properties of Co2 VAl are investigated. The results indicate that Ferromagnetic （FM） phase is more stable than Anti- Ferromagnetic （AFM） and Non-magnetic （NM） ones. In addition, C11-C12 〉 0, C44 〉...

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Bibliographic Details
Published in:理论物理通讯：英文版 2015, Vol.63 (5), p.641-647
Main Author: Arash Boochani Heidar Khosravi Jabbar Khodadadi hahram Solaymani Masoud Majidiyan Sarmazdeh Rohollah Taghavi Mendi Sayed Mohammad Elahi
Format: Article
Language:English
Subjects:
化合物
半金属
原子力显微镜
反铁磁性
弹性材料
温度稳定
第一性原理计算
高居里温度
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Summary:By FP-LAPW calculations, the structural, elastic, Debye and Curie temperatures, electronic and magnetic properties of Co2 VAl are investigated. The results indicate that Ferromagnetic （FM） phase is more stable than Anti- Ferromagnetic （AFM） and Non-magnetic （NM） ones. In addition, C11-C12 〉 0, C44 〉 0, and B 〉 0 so Co2 VAl is an elastically stable material with high Debye temperature. Also, the BIG ratio exhibits a ductility behavior. The relatively high Curie temperature provides it as a favorable material for spintronic application. It＇s electronic and magnetic properties are studied by GGA ＋U approach leading to a 100% spin polarization at Fermi level.
ISSN:0253-6102