GdN,GdP和GdAs的电子结构：第一性原理研究

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(E_{g≈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，而下自旋子带却关键词：}

FIRST-PRINCIPLES STUDY ON THE ELECTRONIC STRUCTURES OF Gd PNICTIDES

In this article we present a first-principles calculation on the electronic structures and magnetism of Gd pnictides. Calculations are based on the local (spin-) density approximation of the density functional theory (DFT).The calculation method we used in this study is the linear muffin-tin orbitals in the atomic-sphere approximation (LMTO-ASA). Our result shows that in the non-spin polarized case the calculated band structures of Gd-V(V=N,P and As) exhibit characteristics of semimetals. After performing a wide band self-energy corrections, only the band structure of GdN is found to be a semiconductor with a narrow band gap (～019eV). Within the local-spin density approximations,the majority and minor spin bands of GdN display different features, i.e., the spin up band is semimetallic and the spin down band is semiconductor-like with a narrow gap (E_{g≈036eV). All systems studied except GdN were found to be semimetallic with a hole section of the Fermi surface near Γ and an electron section near X.}