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用从头计算第一性原理对Gd V化合物进行了电子结构与磁性的理论研究 .计算的理论基础是密度泛函理论和局域 (自旋 )密度近似 ,并应用了相对论性LMTO ASA计算方法 .结果表明Gd V的非自旋极化能带均为半金属特征 .在进行宽能带的自能修正后GdN的非自旋极化能带是半导体行为 (Eg≈ 0 19eV) .自旋极化的LSDA计算结果表明Gd V均为半金属性的能带结构 ,即空带与价带有微弱的交叠 .在布里渊区的X点和Γ点 ,分别有n型和p型色散的能带穿过费米面 .对于GdN而言 ,它的上自旋子带为半金属能带 ,而下自旋子带却是半导体特征 (Eg≈0 36eV) .
Theoretical calculations of the electronic structures and magnetic properties of Gd V compounds are carried out by ab initio first-principles calculations.The theoretical basis of the calculations is density functional theory and local (spin) density approximations, and the relativistic LMTO ASA calculation method is applied. The results show that the non-spin polarization bands of Gd V are all semimetallic, and the non-spin polarization band of GdN is a semiconducting behavior (Eg≈0 19eV) after self-tuning of wide band. The calculated results of LSDA show that Gd V is a semi-metallic band structure with weak overlap between the valence band and the null band. In the Brillouin zone, there are n-type and p-type dispersion Of the energy band passes through the Fermi surface.For GdN, its upper spin band is a semimetal band, while the lower spin band is a semiconducting feature (Eg≈0 36 eV).