Evarestov R A, Bandura A V, Losev M V, Kotomin E A, Zhukovskii Yu F, Bocharov D
Department of Quantum Chemistry, St. Petersburg State University, 198504 St. Peterhof, University Prospect 26, Russia.
J Comput Chem. 2008 Oct;29(13):2079-87. doi: 10.1002/jcc.21023.
LCAO and PW DFT calculations of the lattice constant, bulk modulus, cohesive energy, charge distribution, band structure, and DOS for UN single crystal are analyzed. It is demonstrated that a choice of the uranium atom relativistic effective core potentials considerably affects the band structure and magnetic structure at low temperatures. All calculations indicate mixed metallic-covalent chemical bonding in UN crystal with U5f states near the Fermi level. On the basis of the experience accumulated in UN bulk simulations, we compare the atomic and electronic structure as well as the formation energy for UN(001) surface calculated on slabs of different thickness using both DFT approaches.
分析了对UN单晶的晶格常数、体模量、结合能、电荷分布、能带结构和态密度进行的线性组合原子轨道（LCAO）和平面波密度泛函理论（PW DFT）计算。结果表明，铀原子相对论有效芯势的选择对低温下的能带结构和磁结构有显著影响。所有计算均表明，UN晶体中存在混合金属-共价化学键，费米能级附近有U5f态。基于UN体相模拟积累的经验，我们使用两种DFT方法比较了在不同厚度平板上计算得到的UN(001)表面的原子和电子结构以及形成能。
