Calculation of Half-Metal, Debye and Curie Temperatures of Co_2 VAl Compound: First Principles Study  

作　　者：Arash Boochani Heidar Khosravi Jabbar Khodadadi Shahram Solaymani Masoud Majidiyan Sarmazdeh Rohollah Taghavi Mendi Sayed Mohammad Elahi 

机构地区：[1]Department of Physics, Kermanshah Branch, Islamic Azad University [2]Young Researchers and Elite club, Kermanshah Branch, Islamic Azad University [3]Department of Physics, Payame Noor University [4]Department of Physics, Mashhad Branch, Islamic Azad University

出　　处：《Communications in Theoretical Physics》2015年第5期641-647,共7页理论物理通讯（英文版）

基　　金：Supported by the simulation of Nano Physics Lab center of Kermanshah Branch,Islamic Azad University

摘　　要：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.

关 键 词：exchange energy Debye temperature Curie temperature Co2VAl GGA＋U 

分 类 号：O469[理学—凝聚态物理]