Theoretical Calculation of Electrical and Optical Properties of BaZrO3
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.
[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
[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
@article{"International Journal of Engineering, Mathematical and Physical Sciences:58330", author = "Leyla Safaie Kouchaksaraie", title = "Theoretical Calculation of Electrical and Optical Properties of BaZrO3", abstract = "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)", volume = "5", number = "11", pages = "1724-4", }