Systematic search for two-dimensional ferromagnetic materials

被引：112

作者：

Zhu, Yu ^{[1
]}

Kong, Xianghua ^{[2
,3
]}

Rhone, Trevor David ^{[4
,5
]}

Guo, Hong ^{[1
,2
,3
,6
]}

机构：

[1] Nanoacad Technol Inc, Brossard, PQ J4Z 1A7, Canada

[2] McGill Univ, Ctr Phys Mat, Montreal, PQ H3A 2T8, Canada

[3] McGill Univ, Dept Phys, Montreal, PQ H3A 2T8, Canada

[4] Harvard Univ, Dept Phys, Cambridge, MA 02138 USA

[5] Harvard Univ, Sch Engn & Appl Sci, Cambridge, MA 02138 USA

[6] Sichuan Normal Univ, Ctr Computat Sci, Chengdu 610066, Sichuan, Peoples R China

来源：

PHYSICAL REVIEW MATERIALS | 2018年 / 2卷 / 08期

基金：

加拿大自然科学与工程研究理事会;

关键词：

INTRINSIC FERROMAGNETISM; MAGNETIC-PROPERTIES; CRYSTAL; APPROXIMATION; MODELS; LIMIT;

D O I：

10.1103/PhysRevMaterials.2.081001

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We perform a systematic materials informatics search for two-dimensional (2D) ferromagnetic materials (2DFM) in the Inorganic Crystal Structure Database (ICSD). The key indicator in the search is that the candidates have a 2D network composed of magnetic atoms and heavy atoms. From the 187,093 entries in the ICSD, the search identified 15 candidates whose magnetic order are then determined by first-principles calculations and Curie temperatures obtained by either analytical solution or Monte Carlo simulation of the 2D Ising model. For the 15 candidates, eight materials have ferromagnetic order including three known structural prototypes and the two 2DFM materials discovered in recent experiments. More importantly, the search produced two new structural prototypes and a very promising material, Cr3Te4, which has a calculated Curie temperature one order of magnitude higher than the others.

引用

页数：5

共 28 条

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