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Li3V2(PO4)3 (LVP)
Illustration of the structure of NASICON-type monoclinic Li3V2(PO4)3
The structure of LVP was drawn by analyzing the XRD results of the synthesized LVP using Fullprof.
The monoclinic LVP is linked by slightly distorted VO6 octahedra and PO4 tetrahedra through the sharing of apical oxygens to form a (V–O–P–O)n bonding arrangement.
Structure optimization condition
Kinetic energy cutoff (Ry): 40
Kinetic energy cutoff for charge density and potential (Ry): 320
Pseudopotential type: ULTRASOFT
Functional type: Perdew-Burke-Ernzerhof (PBE) exch-corr
Ref
Kinetic energy cutoff (Ry): 38
The figure shows the band structure and density of state of the LVP that I synthesized. The cohesive energy is 100.816 Ry, and the Fermi energy is 7.9144 eV. These results were obtained using a Quantum Espresso. The following document is a CIF file created using FullProf using the atomic positions obtained through the XRD analysis of the synthesized LVP.
LVP_CIF.docxThe pink line represents the calculated result of the LVP structure, and the background figure is reference data. This difference is due to the different atomic structures. This structure was designed based on the XRD data from LVP that I synthesized and used the standard unit cell structure of LVP. When this structure was optimized, the atomic position changed. The structural difference affects the contrast of the Fermi energy, band structure, and density of states. In addition, they performed calculations using the WIEN2k commercial program and different pseudopotential files. The pink line represents the DOS graph for up-spin.
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Polyimide (PI)
PI-based plastic substrates have attracted the attention of many researchers due to their excellent thermomechanical and chemical stabilities, the rigid chain structures of the imide aromatics, and π-π interactions between the chains. PIs have been widely used in high-temperature fuel cells, displays, and other equipment requiring organic materials, such as various military equipment, because of their excellent heat resistance.
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