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 

作者机构：Department of Physics Kermanshah Branch Islamic Azad University Young Researchers and Elite club Kermanshah Branch Islamic Azad University Department of Physics Payame Noor University Department of Physics Mashhad Branch Islamic Azad University 

出 版 物：《Communications in Theoretical Physics》 (理论物理通讯（英文版）)

年 卷 期：2015年第63卷第5期

页      面：641-647页

核心收录：

学科分类：07[理学] 070205[理学-凝聚态物理] 0702[理学-物理学] 

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

主　　题：exchange energy Debye temperature Curie temperature Co2VAl GGA+U 

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.