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使用伊辛模型和遗传算法识别反铁磁过渡金属氧化物中的基态自旋序。

Identification of ground-state spin ordering in antiferromagnetic transition metal oxides using the Ising model and a genetic algorithm.

作者信息

Lee Kyuhyun, Youn Yong, Han Seungwu

机构信息

Department of Materials Science and Engineering and Research Institute of Advanced Materials, Seoul National University, Seoul, Republic of Korea.

出版信息

Sci Technol Adv Mater. 2017 Mar 28;18(1):246-252. doi: 10.1080/14686996.2017.1300046. eCollection 2017.

DOI:10.1080/14686996.2017.1300046
PMID:28458746
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC5402741/
Abstract

We identify ground-state collinear spin ordering in various antiferromagnetic transition metal oxides by constructing the Ising model from first-principles results and applying a genetic algorithm to find its minimum energy state. The present method can correctly reproduce the ground state of well-known antiferromagnetic oxides such as NiO, FeO, CrO and MnO. Furthermore, we identify the ground-state spin ordering in more complicated materials such as MnO and CoCrO.

摘要

我们通过从第一性原理结果构建伊辛模型并应用遗传算法来找到其最低能量状态，从而确定了各种反铁磁过渡金属氧化物中的基态共线自旋排序。本方法能够正确再现诸如NiO、FeO、CrO和MnO等著名反铁磁氧化物的基态。此外，我们还确定了诸如MnO和CoCrO等更复杂材料中的基态自旋排序。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c4eb/5402741/cf219f68275b/tsta_a_1300046_f0007_oc.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c4eb/5402741/6ca783469e38/tsta_a_1300046_uf0001_oc.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c4eb/5402741/1b1123b28f2a/tsta_a_1300046_f0001_oc.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c4eb/5402741/5c6aef580770/tsta_a_1300046_f0002_oc.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c4eb/5402741/e4f1dc1d1575/tsta_a_1300046_f0003_oc.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c4eb/5402741/43ba659a9fe1/tsta_a_1300046_f0004_oc.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c4eb/5402741/38bf7cc384d0/tsta_a_1300046_f0005_oc.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c4eb/5402741/d156875a14b5/tsta_a_1300046_f0006_oc.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c4eb/5402741/cf219f68275b/tsta_a_1300046_f0007_oc.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c4eb/5402741/6ca783469e38/tsta_a_1300046_uf0001_oc.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c4eb/5402741/1b1123b28f2a/tsta_a_1300046_f0001_oc.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c4eb/5402741/5c6aef580770/tsta_a_1300046_f0002_oc.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c4eb/5402741/e4f1dc1d1575/tsta_a_1300046_f0003_oc.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c4eb/5402741/43ba659a9fe1/tsta_a_1300046_f0004_oc.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c4eb/5402741/38bf7cc384d0/tsta_a_1300046_f0005_oc.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c4eb/5402741/d156875a14b5/tsta_a_1300046_f0006_oc.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c4eb/5402741/cf219f68275b/tsta_a_1300046_f0007_oc.jpg

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