๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

First-principles study of structural, optical and elastic properties of cubic HfO2

โœ Scribed by Qijun Liu; Zhengtang Liu; Liping Feng; Bing Xu

Publisher
Elsevier Science
Year
2009
Tongue
English
Weight
288 KB
Volume
404
Category
Article
ISSN
0921-4526

No coin nor oath required. For personal study only.

โœฆ Synopsis

The structural, optical and elastic properties of cubic HfO 2 were studied using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT). The groundstate properties such as lattice parameter and bulk modulus were calculated and these results are in favorable agreement with the previous work. The complex dielectric function, refractive index, extinction coefficient, complex conductivity function, energy-loss spectrum, absorption coefficient and optical reflectivity are calculated and the peak position distributions of imaginary parts of the complex dielectric function have been explained. The calculated elastic properties are consistent with other calculated results.

๐Ÿ“œ SIMILAR VOLUMES

First-principles study of structural, el
First-principles study of structural, elastic, electronic, and optical properties of hexagonal BiAlO3
โœ Chenliang Li; Biao Wang; Rui Wang; Hai Wang; Xiaoyan Lu ๐Ÿ“‚ Article ๐Ÿ“… 2008 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 244 KB

The structural parameters, elastic, electronic, and optical properties of hexagonal BiAlO 3 were investigated by the density functional theory. The calculated structural parameters are in good agreement with previous calculation and experimental data. The structural stability of BiAlO 3 has been con

First-principles study of structural, el
First-principles study of structural, electronic and elastic properties of diboride of vanadium
โœ Xuechao Zhou; Haiqian Zhang; Chuanwei Cheng; Junshan Gao; Guoyue Xu; Yingying Li ๐Ÿ“‚ Article ๐Ÿ“… 2009 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 501 KB

We have performed first-principles study on the bonding nature, elastic property and hardness of vanadium diboride (VB 2 ). The nature of chemical bonding can be recognized as a combination of covalent, ionic and metallic bonds from their electronic structures. Density of state, valence charge densi