First-principles calculation of the structural,electronic,and magnetic properties of cubic perovskite RbXF3(X = Mn,V,Co,Fe)

作     者：Muhammad Raza ur rehman Hashmi Muhammad Zafar M Shakil Atif Sattar Shabbir Ahmed S A Ahmad 

作者机构：Simulation Laboratory Department of Physics The Islamia University of Bahawalpur 63100 Pakistan Department of Physics Hafiz Hayat Campus University of Gujrat Gujrat Pakistan 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2016年第25卷第11期

页      面：486-491页

核心收录：

学科分类：080801[工学-电机与电器] 0808[工学-电气工程] 08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0704[理学-天文学] 

主　　题：cubic metallic perovskite modulus correction linearized ferromagnetic augmented instance spheres 

摘      要：First-principles calculations by means of the full-potential linearized augmented plane wave method using the generalized gradient approximation with correlation effect correction（GGA＋U） within the framework of spin polarized density functional theory（DFT＋U） are used to study the structural,electronic,and magnetic properties of cubic perovskite compounds RbXF3（X = Mn,V,Co,and Fe）.It is found that the calculated structural parameters,i.e.,lattice constant,bulk modulus,and its pressure derivative are in good agreement with the previous *** results reveal that the strong spin polarization of the 3d states of the X atoms is the origin of ferromagnetism in *** energies and the magnetic moments of RbXF3 have also been *** calculated electronic properties show the half-metallic nature of RbCoF3 and RbFeF3,making these materials suitable for spintronic applications.