Mössbauer effect and first principle calculations of the electronic structure and hyperfine interaction parameters of Hf₂Fe

详细信息	查看全文 | 推荐本文 |

• 作者：Jelena Belosevic-Cavor ; Vasil Koteski ; Giorgio Concas ; Bozidar Cekic ; Nikola Novakovic and Giorgio Spano
• 关键词：A. Intermetallic compounds ; C. Ab-initio calculations ; C. Mö ; ssbauer spectroscopy ; D. Electronic structure
• 刊名：Journal of Physics and Chemistry of Solids
• 出版年：2005
• 期刊代码：69_00223697
• 类别：ch
• 出版时间：October 2005
• 卷：66
• 期：10
• 页码：1815-1819
• 文件大小：128 K

摘要

A detailed theoretical study of the structure, electronic properties and the electric field gradients of the Hf₂Fe intermetallic compound is presented. Using all-electron full-potential linearized augmented plane wave (FP-LAPW) formalism the equilibrium volume, bulk modulus and electric field gradients are calculated. The obtained results are compared with EFG values inferred from measurements performed using Mössbauer spectroscopy and the earlier reported time differential perturbed angular correlation (TDPAC) measurements. The lattice relaxation and the supercell calculations are found to be essential for the correct interpretation of the experimental results.