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

• 作者: 谭明秋 陶向明 鲍世宁
• 来源期刊: 中国物理(海外版)
• 年，卷（期）: 2000,（1）
• 页码范围: 55-60
• 页数: 6页
• 分类号: 7125C|7510L|7520E|7530
• 语种: 英文

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.