Abstract 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.
Received: 16 May 1999
Accepted manuscript online:
PACS:
71.15.Ap
(Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))
(Saturation moments and magnetic susceptibilities)
Fund: 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).
Cite this article:
Tan Ming-qiu (谭明秋), Tao Xiang-ming (陶向明), Bao Shi-ning (鲍世宁) AB INITIO STUDY ON THE ELECTRONIC STRUCTURE AND MAGNETISM OF MnAs, MnSb, AND MnBi 2000 Chinese Physics 9 55
Differences in adsorption of FePc on coinage metal surfaces R.A. Rehman, Cai Yi-Liang (蔡亦良), Zhang Han-Jie (张寒洁), Wu Ke (吴珂), Dou Wei-Dong (窦卫东), Li Hai-Yang (李海洋), He Pi-Mo (何丕模), Bao Shi-Ning (鲍世宁). Chin. Phys. B, 2013, 22(6): 063101.
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