Structural, electronic and optical properties of SrHfO3 (I4/mcm, Imma, Cmcm, P4/mbm and P4mm) phases

✍ Scribed by D. Cherrad; D. Maouche

• Publisher: Elsevier Science
• Year: 2010
• Tongue: English
• Weight: 583 KB
• Volume: 405
• Category: Article
• ISSN: 0921-4526
• DOI: 10.1016/j.physb.2010.06.018

✦ Synopsis

The structural, electronic and optical properties of SrHfO 3 phases have been investigated, employing first-principles method, using the plane wave pseudo-potential calculations (PP-PW), based on the density functional theory (DFT) within the local density approximation (LDA). Band structures reveal that I4/mcm, Imma, Cmcm and P4/mbm phases are indirect energy band gap (G-G) semiconductors while P4mm phase is (R-G), a direct band gap material. The analysis of the site and momentum projected densities, valence charge density, bond length, bond population and Milliken charges transfer shows that bonding is of covalent-ionic nature. The optical constants, including the dielectric function, optical reflectivity, refractive index and electron energy loss, are calculated for radiation up to 20 eV.