First-Principles Calculations on the Half-Metallicity of Rock-Salt Ferromagnetic FeO

• 作者: Jun Liu Wei Kang Xiaolan Yang
• 来源期刊: 材料科学与化学工程(英文)
• 学科: 物理学
• 关键词: HALF-METALLICITY Electric and MAGNETIC Properties SUPERCELL MAGNETIC MOMENTS
• 年，卷（期）: clkxyhxgcyw_2015,（9）
• 页码范围: 1-7
• 页数: 7页
• 分类号: O48

摘要

The geometrical structure of ferromagnetic FeO is optimized. Its electric and magnetic properties such as the half-metallicity, the conductivity and the magnetic moment distribution are investigated by performing first-principles calculations within the generalized gradient approximation for the exchange-correlation function based on density functional theory. Results show that ferromagnetic FeO has 100% spin-polarization at the Fermi level. Its supercell magnetic moments are 32.00 μB, which arise mainly from 3d-orbits of Fe-ions. The electronic structures of Fe-ions are Fe2+t2g3↑eg2↑t*2g1↓.