Paper Title:
Electronic Structure, Effective Masses and Optical Properties of Monoclinic HfO2 from First-Principles Calculations
  Abstract

Electronic structure, effective masses and optical properties of monoclinic HfO2 were studied using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT). The calculated equilibrium lattice parameters are in agreement with the previous works. From the band structure, the effective masses and optical properties are obtained. The calculated band structure shows that monoclinic HfO2 has indirect band gap and all of the effective masses of electrons and holes are less than that of a free electron. The peaks position distributions of imaginary parts of the complex dielectric function have been explained according to the theory of crystal-field and molecular-orbital bonding.

  Info
Periodical
Edited by
Yuhang Yang, Xilong Qu, Yiping Luo and Aimin Yang
Pages
341-344
DOI
10.4028/www.scientific.net/AMR.216.341
Citation
Q. J. Liu, Z. T. Liu, L. P. Feng, "Electronic Structure, Effective Masses and Optical Properties of Monoclinic HfO2 from First-Principles Calculations", Advanced Materials Research, Vol. 216, pp. 341-344, 2011
Online since
March 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: Wan Jun Yan, Shi Yun Zhou, Fang Gui, Chun Hong Zhang, Xiao Tian Guo, Yong Yang
Abstract:The electronic structure and optical properties of Fe1-xCoxSi2 have been studied using the first principle plane-wave pseudo-potential based...
592
Authors: Qi Jun Liu, Zheng Tang Liu, Li Ping Feng, Hao Tian
Abstract:We have performed ab-initio total energy calculations using the plane-wave ultrasoft pseudopotential technique based on the first-principles...
567
Authors: Fei Wang, Jin Sheng Liang, Chong Yan Ren, Qing Guo Tang
Abstract:The equivalent thermal resistance model of sepiolite mineral nanofibers has been presented in this paper to predict the thermal insulation...
339
Authors: Zhi Hua Xiong, Lan Li Chen, Qi Xin Wan
Chapter 1: Materials Properties
Abstract:We have performed a study on La heavily doped ZnO, based on the first principles. The calculated results show that with the increase of...
1322
Authors: Shahid Ameer, Asghari Maqsood
Abstract:The compound Dy2Si2O7 exists in two polymorphs, the low temperature triclinic phase (type B) and a high...
194