Enhanced Ferromagnetism in a Mn3C12N12H12 Sheet

被引：40

作者：

Liu, Junyi ^{[1
]}

Sun, Qiang ^{[1
,2
]}

机构：

[1] Peking Univ, Dept Mat Sci & Engn, Beijing 100871, Peoples R China

[2] Peking Univ, Ctr Appl Phys & Technol, Beijing 10087, Peoples R China

来源：

CHEMPHYSCHEM | 2015年 / 16卷 / 03期

基金：

美国能源部; 中国国家自然科学基金;

关键词：

density functional calculations; magnetic properties; manganese; nanostructures; transition metals; HALF-METALLICITY; MAGNETIC SEMICONDUCTORS; AB-INITIO; MONOLAYER; GRAPHENE; NANOSHEET;

D O I：

10.1002/cphc.201402713

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Based on a recent experimental study on the Ni3C12S12 sheet [J. Am. Chem. Soc. 2013, 135, 2462] and a theoretical study on the Mn3C12S12 sheet [Nanoscale 2013, 5, 10404], by using density functional theory combined with a thermodynamic model, it is shown that when sulfur atoms are replaced by NH groups the resulting Mn3C12N12H12 sheet can exhibit strong ferromagnetism with a Curie temperature of 450 K. The enhanced ferromagnetism is due to two main factors: the reduced lattice constant and nitrogen is more effective in mediating magnetic couplings through p-d exchange interactions. Furthermore, it is also confirmed that the Mn3C12N12H12 sheet is kinetically and thermally stable, and displays half metallicity.

引用

页码：614 / 620

页数：7

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