中国物理B ›› 2016, Vol. 25 ›› Issue (11): 117401-117401.doi: 10.1088/1674-1056/25/11/117401

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

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

Muhammad Raza ur rehman Hashmi, Muhammad Zafar, M Shakil, Atif Sattar, Shabbir Ahmed, S A Ahmad   

  1. 1 Simulation Laboratory, Department of Physics, The Islamia University of Bahawalpur, 63100, Pakistan;
    2 Department of Physics, Hafiz Hayat Campus, University of Gujrat, Gujrat, Pakistan
  • 收稿日期:2016-05-19 修回日期:2016-07-01 出版日期:2016-11-05 发布日期:2016-11-05
  • 通讯作者: Muhammad Raza ur rehman Hashmi E-mail:phd.razahashmi@iub.edu.pk

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

Muhammad Raza ur rehman Hashmi1, Muhammad Zafar1, M Shakil2, Atif Sattar1, Shabbir Ahmed1, S A Ahmad1   

  1. 1 Simulation Laboratory, Department of Physics, The Islamia University of Bahawalpur, 63100, Pakistan;
    2 Department of Physics, Hafiz Hayat Campus, University of Gujrat, Gujrat, Pakistan
  • Received:2016-05-19 Revised:2016-07-01 Online:2016-11-05 Published:2016-11-05
  • Contact: Muhammad Raza ur rehman Hashmi E-mail:phd.razahashmi@iub.edu.pk

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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. Our results reveal that the strong spin polarization of the 3d states of the X atoms is the origin of ferromagnetism in RbXF3. Cohesive energies and the magnetic moments of RbXF3 have also been calculated. The calculated electronic properties show the half-metallic nature of RbCoF3 and RbFeF3, making these materials suitable for spintronic applications.

关键词: fluoroperovskites, half-metallic ferromagnetism, density functional theory, electronic structures

Abstract: 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. Our results reveal that the strong spin polarization of the 3d states of the X atoms is the origin of ferromagnetism in RbXF3. Cohesive energies and the magnetic moments of RbXF3 have also been calculated. The calculated electronic properties show the half-metallic nature of RbCoF3 and RbFeF3, making these materials suitable for spintronic applications.

Key words: fluoroperovskites, half-metallic ferromagnetism, density functional theory, electronic structures

中图分类号:  (Electronic structure calculations)

  • 74.20.Pq
71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)