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

作者：Goumri Said Souraya^*; Kanoun Mohammed Benali

来源：Physics Letters A, 2010, 374(38): 3977-3981.

DOI：10.1016/j.physleta.2010.07.056

• Nanofilms
• Electronic structure
• Bonding
• Mulliken population
• Ab-initio

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.

• 出版日期2010-8-23