摘要
为了研究超导薄膜材料的量子效应,采用基于第一性原理和密度泛函理论的Abinit计算软件,对MgB2薄膜的原子层间弛豫、平均总能量和递增能进行模拟计算研究。研究结果表明:对于以B和Mg为终结面的MgB2超导薄膜,薄膜的原子层间弛豫大小、递增能都随着薄膜厚度的增加而呈现振荡现象。采用全量子计算的研究结果对超导薄膜材料的理论和实验研究具有一定参考价值和指导意义。
In order to study the quantum effects of superconductive thin films, the interlayer atomic relaxation, the average total energy and the incremental energy of MgB2 superconductive thin films were investigated using Abinit software based on the first principles and the density functional theory. The results show that for all the films at the end of B and Mg, the interlayer relaxations of atoms, the average total energy and the incremental energies show an oscillatory phenomena with the increase of file thickness. Quantum-computing results provide a useful reference for future theoretical and experimental research on superconductingthin films.
出处
《辽宁工程技术大学学报（自然科学版）》
CAS
北大核心
2011年第3期476-480,共5页
Journal of Liaoning Technical University (Natural Science)
基金
辽宁省教育厅高校科学技术研究项目(20076462)
关键词
MGB2
密度泛函理论
第一性原理
原子层间弛豫
平均总能量
递增能
MgB2
density functional theory
first principles
interlayer relaxations of atoms
average total energy
incremental energy
