First-principles study of the dielectric properties and infrared reflectance spectrum of

✍ Scribed by Xian Zhang; Wenchuang Wang; Qingfeng Zeng; Hui Li

• Publisher: Elsevier Science
• Year: 2010
• Tongue: English
• Weight: 853 KB
• Volume: 150
• Category: Article
• ISSN: 0038-1098
• DOI: 10.1016/j.ssc.2009.11.033

✦ Synopsis

Yttrium oxide is an important laser and infrared optical material. The structural, vibrational and dielectric properties of Y 2 O 3 are calculated from first principles using the plane-wave pseudopotential method. The dielectric permittivity tensors, infrared-active phonon frequencies at the Brillouin zone center and the LO/TO splitting are reported within the framework of density functional perturbation theory. Contributions to the static dielectric constant from each infrared-active mode are presented. It is shown that Y 2 O 3 has an electronic dielectric constant larger than that of the lattice contributions. Dielectric, refractive index, extinction coefficient and infrared reflectance spectra of Y 2 O 3 are given, and the figures suggest that Y 2 O 3 presents good transmission properties in the spectrum range above 800 cm -1 or below 400 cm -1 .