Crystal Structure of Cold Compressed Graphite

被引：305

作者：

Amsler, Maximilian ^{[1
]}

Flores-Livas, Jose A. ^{[2
,3
]}

Lehtovaara, Lauri ^{[2
,3
]}

Balima, Felix ^{[2
,3
]}

Ghasemi, S. Alireza ^{[1
]}

Machon, Denis ^{[2
,3
]}

Pailhes, Stephane ^{[2
,3
]}

Willand, Alexander ^{[1
]}

Caliste, Damien ^{[4
]}

Botti, Silvana ^{[2
,3
,5
,6
]}

San Miguel, Alfonso ^{[2
,3
]}

Goedecker, Stefan ^{[1
]}

Marques, Miguel A. L. ^{[2
,3
]}

机构：

[1] Univ Basel, Dept Phys, CH-4056 Basel, Switzerland

[2] Univ Lyon 1, CNRS, LPMCN, UMR 5586, F-69622 Villeurbanne, France

[3] Univ Lyon, F-69000 Lyon, France

[4] INAC, CEA UJF, Lab Simulat Atomist L Sim, SP2M, F-38054 Grenoble 9, France

[5] CNRS, Ecole Polytech, ETSF, CEA DSM, F-91128 Palaiseau, France

[6] Lab Solides Irradies, F-91128 Palaiseau, France

来源：

PHYSICAL REVIEW LETTERS | 2012年 / 108卷 / 06期

基金：

瑞士国家科学基金会;

关键词：

X-RAY-DIFFRACTION; ROOM-TEMPERATURE; HEXAGONAL DIAMOND; PHASE; CARBON; GPA;

D O I：

10.1103/PhysRevLett.108.065501

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Through a systematic structural search we found an allotrope of carbon with Cmmm symmetry which we predict to be more stable than graphite for pressures above 10 GPa. This material, which we refer to as Z-carbon, is formed by pure sp(3) bonds and it provides an explanation to several features in experimental x-ray diffraction and Raman spectra of graphite under pressure. The transition from graphite to Z-carbon can occur through simple sliding and buckling of graphene sheets. Our calculations predict that Z-carbon is a transparent wide band-gap semiconductor with a hardness comparable to diamond.

引用

页数：4

共 28 条

[1] Crystal structure prediction using the minima hopping method [J].