First-Principles Calculation of the Electronic Structure of SrTiO3

Jiang Ni Yun; Tieen Yin; Zhi Yong Zhang

doi:10.4028/www.scientific.net/AMR.750-752.1199

Paper Titles

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The Research Status of Spongy Composite in the Wound Dressings
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N-Allyl-N-Methyl Piperidinium Bis(Trifluoromethanesulfonyl) Imide as a Co-Solvent in Li-Ion Batteries
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First-Principles Calculation of the Electronic Structure of SrTiO₃
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Syntheses and Characterization of Chiral Branched-Arm Liquid Crystals-Basing on Isosorbide as Chiral Core
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Thickness-Modulated One-Dimensional Periodic Phononic Crystal
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Phase Change Materials Applied in Thermal Design
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High Temperature Proton Conductors and its Preparation
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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 750-752First-Principles Calculation of the Electronic...

First-Principles Calculation of the Electronic Structure of SrTiO₃

Abstract:

The electronic structure, band structure, density of states (DOS) and electronic density difference of paraelectric SrTiO₃ in the cubic phase were performed by the first-principles calculation based on the density functional theory (DFT). The energy levels of high symmetry points in the Brillouin zone were listed and Mulliken population analysis was performed for valence bond structures. The top valence band of SrTiO₃ is at the R point, and the minimum of the conduction bands is at the Γ point. The calculated value for indirect band gap is 1.84eV in the Brillouin zone. As in other perovskite ABO₃ ferroelectrics, the population analysis, DOS and electron density difference show that there is a very strong hybridization between the Ti3d and O2p states in the valence bands, which is responsible for the ferroelectricity tendency.