First-principles investigations of the band structure and optical properties of -boron

✍ Scribed by Qinglin Xia; Jianhong Yi; Yanfeng Li; Yuandong Peng; Hongzhong Wang; Chengshang Zhou

• Publisher: Elsevier Science
• Year: 2010
• Tongue: English
• Weight: 880 KB
• Volume: 150
• Category: Article
• ISSN: 0038-1098
• DOI: 10.1016/j.ssc.2009.12.040

✦ Synopsis

We investigate the electronic structures, optical properties and perform a population analysis of the highpressure phase of boron (γ -B 28 ) by the norm-conserving pseudopotential density functional method. We employ the Perdew-Burke-Eruzerhof (PBE) form of the generalized gradient approximation (GGA) with plane-wave basis sets to expand the periodic electron density. The dielectric function and optical property constants including the reflectivity, the absorption coefficient, the refractive index, the electron energyloss function and the optical conductivity are presented in an energy range from 0 to 22 eV. The calculated optical properties indicate that γ -B 28 could be an indirect gap optical material with unique properties. The population analysis suggests that the chemical bonding in γ -B 28 has predominantly covalent character and mixed covalent-ionic character.