Magnetization and magnetic anisotropy of metallophthalocyanine molecules from the first principles calculations

作者：Wang Junhua^*; Shi Yisheng; Cao Juexian; Wu Ruqian

来源：Applied Physics Letters, 2009, 94(12): 122502.

DOI：10.1063/1.3100783

• APW calculations
• density functional theory
• magnetic anisotropy
• magnetic moments
• molecular magnetism
• organic semiconductors

Using the full potential linearized augmented plane wave method, we explored the magnetic anisotropy energies of metallophthalocyanine molecules with Mn, Fe, Co, and Ni. Their spin magnetic moments can be expressed as 8-n mu(B) (n=5,6,7,8 for Mn, Fe, Co, and Ni). Interestingly, Mn-phthalocyanine has a large orbital magnetic moment of 0.19 mu(B) and a sizable magnetic anisotropy energy of 2.72 meV useable for applications.

• 出版日期2009-3-23
• 单位盐城师范学院