中国物理B ›› 2000, Vol. 9 ›› Issue (1): 55-60.doi: 10.1088/1009-1963/9/1/011
谭明秋, 陶向明, 鲍世宁
Tan Ming-qiu (谭明秋), Tao Xiang-ming (陶向明), Bao Shi-ning (鲍世宁)
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.
中图分类号: (Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))