原子与分子物理学报, 2005, 22 (2): 226, 网络出版: 2006-06-11
超导体MgB2弹性常数的第一原理计算
Elastic constants of superconducting MgB2 via first-principles calculations
弹性常数 全势线性muffin-tin轨道 广义梯度近似 Elastic constants Full-potential linearized muffin-tin orbital Generalized gradient approximation MgB2 MgB2
摘要
利用全势线性muffin-tin轨道(FP-LMTO)方法, 结合在密度泛函理论框架下的广义梯度近似, 研究了六角密堆积结构超导体MgB2的晶格参数, 弹性常数, 以及体积模量及其对压强的微分. 计算结果显示当晶格参数c和a的比率c/a大约为1.138时, MgB2的结构最稳定.本文所得到的计算结果与实验值及其他作者利用不同方法得到的计算值相符合.
Abstract
The lattice parameters, the bulk modulus, the pressure derivation of bulk modulus and the elastic constants of superconducting MgB2 are calculated using the full-potential linearized muffin-tin orbital (FP-LMTO) scheme within the generalized gradient approximation correction (GGA) in the frame of density functional theory. It is shown that the ratio c／a of 1.138 is the most stable structure for MgB2. The calculated results agree well with experiments and those by others.
王海燕, 赵建洲, 刘中利, 李晓凤. 超导体MgB2弹性常数的第一原理计算[J]. 原子与分子物理学报, 2005, 22(2): 226. 王海燕, 赵建洲, 刘中利, 李晓凤. Elastic constants of superconducting MgB2 via first-principles calculations[J]. Journal of Atomic and Molecular Physics, 2005, 22(2): 226.
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