Paper Title:
First Principles Calculation of Geometrical and Electronic Structure of Semiconductor Fe1-xMnxSi2
  Abstract

The electronic structure and optical properties of Fe1-xMnxSi2 have been studied using the first principle plane-wave pseudo-potential based on the density function theory. Substitutional doping is considered with Mn concentrations of x=0.0625, 0.125, 0.1875 and 0.25, respectively. The calculated results show that the volume of β-FeSi2 increase and the band gap increase with increasing of Mn.

  Info
Periodical
Edited by
Zhang Yushu
Pages
483-486
DOI
10.4028/www.scientific.net/AMR.213.483
Citation
F. Gui, S. Y. Zhou, W. J. Yan, C. H. Zhang, X. T. Guo, Y. Yang, "First Principles Calculation of Geometrical and Electronic Structure of Semiconductor Fe1-xMnxSi2", Advanced Materials Research, Vol. 213, pp. 483-486, 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: Rui Qing Xu, Lan Fang Yao, Lin Li, Shuo Wang, Lin Lin Tian, Xue Ling Fang
Abstract:First-principles calculations using the plane-wave pseudo-potential (PWPP) method based on the density functional theory (DFT) is employed to...
1385
Authors: Mei Li Guo, Xiao Dong Zhang
Abstract:ZnO nanowires are promising for photonic devices, biosensor and cancer cell imaging. We have performed a first-principles study to evaluate...
243
Authors: Chang Peng Chen, Jian Xiong Xie, Jia Fu Wang
Chapter 1: Advanced Materials Science
Abstract:Based on the density functional pseudopotential method, the electronic structures and the optical properties for Ti doped ZnS are...
173
Authors: Ahmad Puaad Othman, G.K.A. Gopir, Hamizah Basri
Chapter 7: Theory, Simulation, Modeling and Related Area
Abstract:A computational study using the density fuctional through linear augmented plane wave (LAPW) and gradient generalized approximation (GGA)...
357
Authors: Zhi Dong Lin, Wen Long Song, Ju Cheng Zheng
Abstract:The band structure and density of states (DOS) of Ti1-xSnxO2 solid solutions with x=0, 1/8, 1/4, 1/2 and 1...
33