First Principles Studies on the Electronic Structure and Band Structure of Paraelectric SrTiO3 by Different Approximations

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First Principles Studies on the Electronic Structure and Band Structure of Paraelectric SrTiO3 by Different Approximations

Post by Algerien1970 on Sat 13 Jun - 22:07

First Principles Studies on the Electronic Structure and
Band Structure of Paraelectric SrTiO3 by Different   
Approximations 

Hamdollah Salehi 

Department of Physics, University of Shahid Chamran, Ahvaz, Iran 
E-mail: salehi_h@scu.ac.ir 
Received April 3, 2011; revised May 29, 2011; accepted June 16, 2011 



Abstract 
 
The electronic structure, energy band structure, total density of states (DOS) and electronic density of perovskite SrTiO3 in the cubic phase are calculated by the using full potential-linearized augmented plane wave (FP-LAPW) method in the framework density functional theory (DFT) with the generalized gradient approximation (GGA) by WIEN2k package. The calculated band structure shows a direct band gap of 2.5 eV at the Γ point in the Brillouin zone.The total DOS is compared with experimental x-ray photoemission spectra. From the DOS analysis, as well as charge-density studies, I have conclude that the bonding between Sr and TiO2 is mainly ionic and that the TiO2 entities bond covalently.The calculated band structure and density of state of SrTiO3 are in good agreement with theoretical and experimental results. 
 
Keywords: Electronic Structure,  SrTiO3, WIEN2k, FP-LAPW, DFT, GGA 



To download the article clik on the link below :


http://www.scirp.org/journal/PaperDownload.aspx?paperID=7132
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