Structural and vibrational stability of M and Z phases of silicon and germanium from first principles

被引：16

作者：

Bautista-Hernandez, A. ^{[1
]}

Rangel, T. ^{[2
]}

Romero, A. H. ^{[3
,4
,5
]}

Rignanese, G. -M. ^{[2
]}

Salazar-Villanueva, M. ^{[1
]}

Chigo-Anota, E. ^{[6
]}

机构：

[1] Benemerita Univ Autonoma Puebla, Fac Ingn, Puebla 72570, Pue, Mexico

[2] Catholic Univ Louvain, IMCN, B-1348 Louvain, Belgium

[3] CINVESTAV, Dept Mat, Unidad Queretaro, Queretaro 76230, Mexico

[4] Max Planck Inst Mikrostrukturphys, D-06120 Halle, Germany

[5] W Virginia Univ, Dept Phys, Morgantown, WV 26506 USA

[6] Benemerita Univ Autonoma Puebla, Fac Ingn Quim, CU San Manuel, Puebla 72570, Mexico

来源：

JOURNAL OF APPLIED PHYSICS | 2013年 / 113卷 / 19期

关键词：

FUNCTIONAL PERTURBATION-THEORY; CRYSTALLINE POLYTYPES; ELECTRONIC-STRUCTURE; DIELECTRIC-CONSTANT; ALLO-GE; CARBON; 1ST-PRINCIPLES; PSEUDOPOTENTIALS; MICROTUBULES; ALLOTROPE;

D O I：

10.1063/1.4804668

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

First-principles calculations were performed to investigate the structural feasibility of M and Z phases (novel monoclinic and orthorhombic structures recently reported for carbon) for silicon and germanium. The lattice parameters, bulk modulus, vibrational properties, and elastic constants are calculated using the local density approximation to describe the exchange-correlation energy, while the optical properties are calculated by using Many-Body Perturbation Theory in the G(0)W(0) approximation. Our results indicate that silicon and germanium with the proposed crystal symmetries are elastically and vibrationally stable and are small band-gap semiconductors. We discuss the possible synthesis of such materials. (C) 2013 AIP Publishing LLC.

引用

页数：7

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