Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 31100
Theoretical Calculation of Electrical and Optical Properties of BaZrO3

Authors: Leyla Safaie Kouchaksaraie


In this project electrical and optical properties of BaZrO3 have been accomplished through the full-potential linear augmented plane wave (FP-LAPW) by applying Wein2k software. In this study band structure, density of state, gap energy, refractive index and optical conduction have been studied. The results of calculations show that BaZrO3 is an insulator with an indirect gap in which 3.2 ev and studied refractive index equal 2.07. These results are in accordance with the ones obtained in experimental researches.

Keywords: density functional theory (DFT), Full PotentialLinearized Augmented Plane Wave (Fp-LAPW), GeneralizedGradient Approximation (GGA), Linearized Augmented Plane Wave(LAPW), Local Density Approximation (LDA)

Digital Object Identifier (DOI):

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1812


[1] D. Singh, "plane waves, pseudo potentials and the LAPW method ", Kluwer Academic publishers. Boston (1994).
[2] H. Eschrig, "The fundamentals of DFT" ,University of Technology Presden, Germany (2000).
[3] Igore Levin, & etal, " Phase equilibria , crystal structures ,and dielectric anomaly in the BaZrO3 - CaZrO3 system", Journal of Solid State Chemistry 175 p.170-181 (2003)
[4] K. Schwarz, P. Blaha, G. K.H. Madsen," Computer Physics Communications " ,p.1-6 (2000).
[5] N. W. Ashcroft, N. d. Mermin, "Solid state physics".(2004).p.330-333
[6] R. C. Buchanan , " Ceramic material for Electronics" ,Marcel Dekker (1986).
[7] R. Khenata, & etal, "First-Priciple calculations of electronic and optical Properties of BaTiO3 and BaZrO3 under hydrostatic Pressure ". Solid State Communications, under publish, p.1-7 (2005).
[8] R. Terki, & etal, "Full Potential calculation of structural , elastic and electronic properties of BaZrO3 and SrZrO3 ",phys. State. Sol. (b) 242, No. 5, p.1054-1062 (2005).
[9] S. Cottenier, "Density Functional Theory and the family of (L)APW methods step by step Introduction ", (2002).p.35-39