Ab-initio investigations of the electronic properties of bulk wurtzite Beryllia and its derived nanofilms

被引：7

作者：

Goumri-Said, Souraya ^{[1
]}

Kanoun, Mohammed Benali ^{[1
]}

机构：

[1] KAUST, Phys Sci & Engn Div, Thuwal 239556900, Saudi Arabia

来源：

PHYSICS LETTERS A | 2010年 / 374卷 / 38期

关键词：

Nanofilms; Electronic structure; Bonding; Mulliken population; Ab-initio; TOTAL-ENERGY CALCULATIONS; YOUNGS MODULUS; HIGH-PRESSURE; BEO; SURFACES; OXIDE; NANOTUBES; CRYSTALS;

D O I：

10.1016/j.physleta.2010.07.056

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

In this Letter we investigate the electronic properties of the bulk and the nanofilm BeO in wurtzite structure. We performed a first-principles pseudo-potential method within the generalized gradient approximation. We will give more importance to the changes in band structure and density of states between the bulk structure and its derived nanofilms. The bonding characterization will be investigated via the analysis Mulliken population and charge density contours. It is found that the nanofilm retains the same properties as its bulk structure with slight changes in electronic properties and band structure which may offer some unusual transport properties. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：3977 / 3981

页数：5

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