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关于ZnFeO磁化率偏离居里-外斯行为的研究：一种从头算与蒙特卡罗相结合的方法。

On the deviation from a Curie-Weiss behavior of the ZnFeO susceptibility: A combined ab-initio and Monte-Carlo approach.

作者信息

Melo Quintero J, Salcedo Rodríguez K L, Gómez Albarracín F A, Rosales H D, Mendoza Zélis P, Stewart S J, Errico L A, Rodríguez Torres C

机构信息

Instituto de Física La Plata, CCT La Plata, CONICET and Departamento de Física, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, C.C. 67, 1900 La Plata, Argentina.

Instituto de Física de Líquidos y Sistemas Biológicos, CCT La Plata, CONICET and Departamento de Física, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, C.C. 67, 1900 La Plata, Argentina.

出版信息

Heliyon. 2019 Jan 28;5(1):e01170. doi: 10.1016/j.heliyon.2019.e01170. eCollection 2019 Jan.

DOI:10.1016/j.heliyon.2019.e01170
PMID:30775570
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC6354655/
Abstract

We present a numerical study of the magnetic properties of ZnFeO using Monte-Carlo simulations performed considering a Heisenberg model with antiferromagnetic couplings determined by Density Functional Theory. Our calculations predict that the magnetic susceptibility has a cusp-like peak centered at 13 K, and follows a Curie-Weiss behavior above this temperature with a high and negative Curie-Weiss temperature ( K). These results agree with the experimental data once extrinsic contributions that give rise to the deviation from a Curie-Weiss law are discounted. Additionally, we discuss the spin configuration of ZnFeO below its ordering temperature, where the system presents a high degeneracy.

摘要

我们利用蒙特卡罗模拟对ZnFeO的磁性进行了数值研究，该模拟是基于由密度泛函理论确定的具有反铁磁耦合的海森堡模型进行的。我们的计算预测，磁化率在13K处有一个尖峰状峰值，在此温度以上遵循居里-外斯行为，居里-外斯温度较高且为负（ K）。一旦排除导致偏离居里-外斯定律的外在因素，这些结果与实验数据相符。此外，我们讨论了ZnFeO在其有序温度以下的自旋构型，此时系统呈现出高度简并性。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/decc/6354655/b5fdca350de3/gr007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/decc/6354655/395590bef9c1/gr001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/decc/6354655/9140b1403045/gr002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/decc/6354655/586f29c1d20d/gr003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/decc/6354655/f0db1167b194/gr004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/decc/6354655/c22132242282/gr005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/decc/6354655/16845c6ee559/gr006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/decc/6354655/b5fdca350de3/gr007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/decc/6354655/395590bef9c1/gr001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/decc/6354655/9140b1403045/gr002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/decc/6354655/586f29c1d20d/gr003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/decc/6354655/f0db1167b194/gr004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/decc/6354655/c22132242282/gr005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/decc/6354655/16845c6ee559/gr006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/decc/6354655/b5fdca350de3/gr007.jpg

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引用本文的文献

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