Prediction of the Curie temperature considering the dependence of the phonon free energy on magnetic states
作者机构：Department of Materials Science and EngineeringTokyo Institute of TechnologyYokohama 226-8502Japan
出 版 物：《npj Computational Materials》 (计算材料学（英文）)
年 卷 期：2020年第6卷第1期
页 面：140-146页
核心收录：
学科分类：07[理学] 070202[理学-粒子物理与原子核物理] 0702[理学-物理学]
基 金：This work was supported by MEXT as Programme for Promoting Researches on the Supercomputer Fugaku(DPMSD),ESICMM Grant No.JPMXP0112101004,CREST-JST Grant No.JPMJCR18J1,JSPS-KAKENHI Grant No.17K04978,and CSRN in Osaka University The calculations were partly carried out by using supercomputers at ISSP,The University of Tokyo,and TSUBAME,Tokyo Institute of Technology as well as the K computer,RIKEN(Project No.hp190169)
主 题：temperature effect phonon
摘 要：Prediction of the Curie temperature is of significant importance for the design of ferromagnetic *** of the most widely used methods to estimate the Curie temperature from first principles relies on a spin Hamiltonian,for example,the Heisenberg Hamiltonian,and exchange coupling parameters obtained by first-principles calculations at zero *** though there have been attempts to include the effects of magnetism on phonons,the influence of magnetism-dependent phonons on magnetism has been disregarded in the theoretical estimation of the Curie ***,we propose a first-principles thermodynamic approach to minimise the total free energy considering both the influences of magnetism on phonons and the feedback effect from phonons to *** applying our scheme to body-centered cubic Fe,we find a significant reduction of the Curie temperature due to the feedback *** result indicates the importance of the feedback effect for a quantitative description of finite-temperature *** addition,we point out that the reduction in the theoretical Curie temperature arises in a wide range of ferromagnetic materials that exhibit phonon softening due to magnetic disordering.
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