First-Principles Prediction of Metal-Free Magnetism and Intrinsic Half-Metallicity in Graphitic Carbon Nitride

被引：300

作者：

Du, Aijun ^{[1
]}

Sanvito, Stefano ^{[2
,3
]}

Smith, Sean C. ^{[4
]}

机构：

[1] Univ Queensland, Australian Inst Bioengn & Nanotechnol, Ctr Computat Mol Sci, Brisbane, Qld 4072, Australia

[2] Trinity Coll Dublin, Sch Phys, Dublin 2, Ireland

[3] Trinity Coll Dublin, CRANN, Dublin 2, Ireland

[4] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA

来源：

PHYSICAL REVIEW LETTERS | 2012年 / 108卷 / 19期

基金：

澳大利亚研究理事会;

关键词：

TOTAL-ENERGY CALCULATIONS; GRAPHENE; SPINTRONICS; NANORIBBONS;

D O I：

10.1103/PhysRevLett.108.197207

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Transition metal-free magnetism and half-metallicity recently has been the subject of intense research activity due to its potential in spintronics application. Here we, for the first time, demonstrate via density functional theory that the most recently experimentally realized graphitic carbon nitride (g-C4N3) displays a ferromagnetic ground state. Furthermore, this novel material is predicted to possess an intrinsic half-metallicity never reported to date. Our results highlight a new promising material toward realistic metal-free spintronics application.

引用

页数：5

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