Paper Title:
First-Principles Calculations on Structural, Electronic, and Optical Properties of 2H-CuAlO2
  Abstract

Structural, electronic and optical properties of 2H-CuAlO2 were computed, using the plane-wave ultrasoft pseudopotential technique based on the first-principles density functional theory (DFT). The equilibrium lattice parameters, band structure, densities of states (DOS) and charge densities of 2H-CuAlO2 have been obtained. The equilibrium lattice parameters, band structure and DOS are found to be in good agreement with the available experimental and calculational values. The charge densities and the chemical bonding of 2H-CuAlO2 are analyzed, which show that bonding between Cu and O is mainly covalent due to Cu 3d and O 2p hybridization and that bonding between Al and O is mainly ionic. The complex dielectric function, refractive index and absorption coefficient of 2H-CuAlO2 have been predicted. The calculated static dielectric constant and static refractive index of 2H-CuAlO2 is 7.1 and 2.66, respectively.

  Info
Periodical
Advanced Materials Research (Volumes 197-198)
Edited by
Huaiying Zhou, Tianlong Gu, Daoguo Yang, Zhengyi Jiang, Jianmin Zeng
Pages
487-490
DOI
10.4028/www.scientific.net/AMR.197-198.487
Citation
L. P. Feng, Z. T. Liu, Q. J. Liu, "First-Principles Calculations on Structural, Electronic, and Optical Properties of 2H-CuAlO2", Advanced Materials Research, Vols. 197-198, pp. 487-490, 2011
Online since
February 2011
Export
Price
$32.00
Share

In order to see related information, you need to Login.

In order to see related information, you need to Login.

Authors: Wei Dong Huang, Yun Peng Su, Meng Wang, Xin Lin
Abstract:Laser surface remelting experiments on Zn-4.0wt.%Cu hyperperitectic alloy have been performed on a 5kW CW CO2 laser with the scanning...
2611
Authors: Xiao Qin Wang, Qing Zhou, Jun Ying Zeng, Xiao Yun Pu, Xing Zhu
Abstract:Ultrahigh-Quality microcavity with whispering-gallery-mode (WGM) is a new kind of resonator with high quality. The evanescent wave of WGM...
1375
Authors: Zhong Yi Wang, Jia Han, Tao Sun, Nan Ye
Abstract:The mesh of the multilayer gauze stage was simplified from the crossing arrangement to the unilateral arrangement, and the simplification...
415
Authors: Jin Jun Tang, Jian Zhong Jiang, Li Qun Hou, Da Hui Chen, Hua Zhang
Abstract:In this paper, microstructure of AL-Cu eutectic alloy is simulated by improving Nestler’s multiphase-field model. The exact physical...
258
Authors: Jian Jun Ye, Xun An Zhang, Xian Jie Wang
Chapter 2: Structural Engineering
Abstract:The randomness of value of tuned sub-structure mass and rigidity is comparatively large because of the needs of actual projects. Based on the...
635