中国物理B ›› 2000, Vol. 9 ›› Issue (1): 55-60.doi: 10.1088/1009-1963/9/1/011

• • 上一篇    下一篇

AB INITIO STUDY ON THE ELECTRONIC STRUCTURE AND MAGNETISM OF MnAs, MnSb, AND MnBi

谭明秋, 陶向明, 鲍世宁   

  1. Department of Physics, Zhejiang University, Hangzhou 310027, China
  • 收稿日期:1999-05-16 出版日期:2000-01-15 发布日期:2005-06-10
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 19874053) and by the Natural Science Foundation of Zhejiang Province of China (Grant No. 197023).

AB INITIO STUDY ON THE ELECTRONIC STRUCTURE AND MAGNETISM OF MnAs, MnSb, AND MnBi

Tan Ming-qiu (谭明秋), Tao Xiang-ming (陶向明), Bao Shi-ning (鲍世宁)   

  1. Department of Physics, Zhejiang University, Hangzhou 310027, China
  • Received:1999-05-16 Online:2000-01-15 Published:2005-06-10
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 19874053) and by the Natural Science Foundation of Zhejiang Province of China (Grant No. 197023).

摘要: We report the results of first-principles calculations on the electronic structure in ferromagnetic and non-magnetic hexagonal MnV (V=As, Sb, Bi). The calculations are based on the local-spin-density approximation (LSDA) of the density-functional theory (DFT) as well as the atomic sphere approximation (ASA) in the linear muffin-tin orbitals (LMTO) method. For the non-spin-polarized case, the calculated bands in these compounds exhibit p-d mixing in the vicnity of Fermi energy and the Mn 3d bands dominate the antibonding parts of p-d hybride. The spin-polarization in ferromagnetic states are mainly due to the splitting of anti-bonding bands from p-d mixing. The calculated spin moments in these compounds agree fairly well with experimental values and refine previous band calculations. In the spin-polarized band structure, the Mn 3d electrons are found to exhibit week dispersions.

Abstract: We report the results of first-principles calculations on the electronic structure in ferromagnetic and non-magnetic hexagonal MnV (= As, Sb, Bi). The calculations are based on the local-spin-density approximation (LSDA) of the density-functional theory (DFT) as well as the atomic sphere approximation (ASA) in the linear muffin-tin orbitals (LMTO) method. For the non-spin-polarized case, the calculated bands in these compounds exhibit p-d mixing in the vicnity of Fermi energy and the Mn 3d bands dominate the antibonding parts of p-d hybride. The spin-polarization in ferromagnetic states are mainly due to the splitting of anti-bonding bands from p-d mixing. The calculated spin moments in these compounds agree fairly well with experimental values and refine previous band calculations. In the spin-polarized band structure, the Mn 3d electrons are found to exhibit week dispersions.

中图分类号:  (Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))

  • 71.15.Ap
71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.20.Be (Transition metals and alloys) 75.10.Lp (Band and itinerant models) 75.30.Cr (Saturation moments and magnetic susceptibilities)