Effective ab initio exchange integrals and magnetic phase transition in fcc Fe and Mn antiferromagnets
Effective ab initio exchange integrals and magnetic phase transition in fcc Fe and Mn antiferromagnets
复制标题
DOI：
10.1103/physrevb.59.8387
复制
发表时间：
1999-04
影响因子：
3.7
通讯作者：
Yu-mei Zhou;Ding-sheng Wang;Y. Kawazoe
中科院分区：
文献类型：
--
作者：
Yu-mei Zhou;Ding-sheng Wang;Y. Kawazoe
With fcc iron as an example, it is shown that a set of effective exchange integrals, obtained simply by fitting to the total energy of frozen collinear magnon states within the local spin-density approximation, reproduces the energy dispersion of the spiral spin-density wave in remarkable agreement with previous direct theoretical calculations. Monte Carlo simulation is used in the search of the ground spin configuration and in the study of the spin orientational fluctuation behaviors at finite temperature. The N\'eel temperature thus obtained for antiferromagnetic fcc Fe and Mn is in reasonable agreement with the experimental measurement.
