principles calculation of oxide electronic structure Trinh Weng Yan - - PowerPoint PPT Presentation

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principles calculation of oxide electronic structure Trinh Weng Yan - - PowerPoint PPT Presentation

Mar 19, 2023 163 likes •421 views

SPMS08: Laptop-based First principles calculation of oxide electronic structure Trinh Weng Yan Amber Yao Xiaotong Dunman High School Expert mentor: Wang Xiao, Renshaw Order of presentation Aims Background information Methodology

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SPMS08: Laptop-based First principles calculation of

  • xide electronic structure

Trinh Weng Yan Amber Yao Xiaotong Dunman High School Expert mentor: Wang Xiao, Renshaw

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Order of presentation

◎ Aims ◎ Background information ◎ Methodology ◎ Results & Analysis ◎ Conclusion

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1.

Aims

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Aims

◎ To calculate and compare the band gap of 𝑇𝑠𝑈𝑗𝑃3 using First principles calculation ◎ To find out the effects of various structures on the band gap and electrical conductivity ◎ To explore the limitations of first principles calculations on laptops

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2.

Background Information

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Background information on 𝑻𝒔𝑼𝒋𝑷𝟒 ◎ Perovskite crystal structure ◎ Good insulating properties ◎ Chemical stability

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Background information on 𝑻𝒔𝑼𝒋𝑷𝟒 ◎ Computational value of the band gap = 1.7eV ◎ Experimental value

  • f band gap = 3.4 eV

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3.

Methodology

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Methodology

Burai 3.1

  • a GUI system for

Quantum ESPRESSO

  • Calculation of

band gap, density

  • f state, SCF

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Methodology

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Burai on Windows Burai on Virtual machine

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Methodology

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Shared folders Email

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Methodology

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Standard 𝑇𝑠𝑈𝑗𝑃3CIF file

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Distance between atoms Lattice constant Lattice structure Size of structure Number of oxygen deficiency

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Methodology

Variable 1 Variable 2 Variable 3 Variable 4 Variable 5

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4.

Results & Analysis

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Control

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Band gap = 1.7 eV

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Control

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Methods Band Gap / eV 1.767 1.7 3.25

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Coordination of Sr Atom

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Lattice Constant

Lattice constant 3.5 3.6 3.7 3.8 3.9 4.0 Band gap / eV 1.7 1.7 1.7 1.7 1.7 1.7

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No change in band gap

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Lattice Structure

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Trigonal R structure

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Size of Lattice Structure

2 x 1 x 1 2 x 2 x 2

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Number of Deficient Oxygen Atoms

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No band gap

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5.

Conclusion

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Conclusion

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◎ Oxygen deficiency ➢ Conductivity ◎ Methodology

Positive Negative First principles calculation Long calculation time for multiple cells Stable structure Error in running lattice structures Accuracy and consistency

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Thank you!

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