铁在高压下的结构与磁性的全势的线性Muffin-tin轨道研究

采用全势的线性Muffin-tin轨道(FP-LMTO)方法对铁在高压下的结构和磁性进行了系统的研 究.对铁存在的三种结构bcc，fcc和hcp分别以三种磁性耦合机理在很宽的体积范围内进行了 计算，得到系统的总能、磁矩随体积变化的关系；导出了压强与体积、体弹性模量与体积的 关系曲线；讨论了各相在不同范围内的稳定性；估算了α→ε相之间的转变压强；并把得到 的结果与实验进行了比较，证明所得到的结果与实验是一致的.关键词：FP-LMTOBain转变

FP-LMTO STUDY OF THE STRUCTURE AND MAGNETISM OF IRON UNDER HIGH PRESSURES

Full-Potential-Linear-Muffin-Tin-Orbital(FP-LMTO) method was employed to study t he structure and magnetism of iron.The three possible structures of iron were in vestigated over a range of atomic volumes in three magnetic states respectively. The total energies and magnetic moments in various volumes were obtained.The rel ations of pressure vs volume and bulk modulus vs volume were deduced also.The st ructural and magnetic stability of all the possible phases was discussed in diff erent ranges of atomic volume.The α→ε phase transition pressure was evaluated .By comparing our results with the experimental ones,they are in good agreement.