原子与分子物理学报2011，Vol.28Issue(3)：519-526,8.DOI:10.3969/j.issn.1000-0364.2011.03.023
高压下NbN结构和电子性质的第一性原理计算
First-principles investigations of structure and electronic properties of niobium nitrides under pressures
摘要
Abstract
The ground structure and elastic properties of several phases of NbN are determined based on ab-initio total-energy calculations within the framework of density functional theory. Among the five crystallographic structures that have been investigated, the hexagonal phases have been found to be more stable than the cubic ones. The calculated equilibrium structural parameters are in good agreement with the available experimental results. The elastic constants of five structures in NbN are calculated, which are in consistent with the obtained theoretical and experimental data. The corresponding elastic anisotropies are also obtained. The anisotropies of ZB-NbNf NaCl-NbN, CsCl-NbN gradually increases. For hexagonal structure, the anisotropies of e-NbN are stronger than that of S-NbN. The electronic structures of NbN under pressure are investigated. It is found that NbN have metallization and the hybridizations of atoms under pressure become stronger.关键词
NbN；高压相变/弹性性质；电子结构Key words
NbN/ phase transition/ elastic constants/ electronic structure分类
数理科学引用本文复制引用
李晓凤,赵阿可,刘中利,刘秀..高压下NbN结构和电子性质的第一性原理计算[J].原子与分子物理学报,2011,28(3):519-526,8.基金项目
洛阳师范学院青年基金项目(2010-QNJJ-003)；河南省教育厅基础研究项目(2011B140013) （2010-QNJJ-003）
