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Result of DFT simulation | Download Scientific Diagram
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DFT calculations. Simple simulation using DFT for the c…
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DFT optimized structures based on initial drawing structures, elative ...
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DFT confirmation o…
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DFT confirmation of predicted stable structur…
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The optimized geometric structures and DFT simul…
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Structures that were investigated using both D…
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7. High-Dimensional DFT gate design. Numerical simulation of ...
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a The scheme of four kinds of designed structures. b and c DFT ...
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a The scheme of four kinds of designed struc…
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DFT simulation of defects influencing surface states. …
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DFT-calculated band structure (left) and den…
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Density-functional theory (DFT) is a computational quantum mechanical ...
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4 The dynamics of the DFT yield qualitatively …
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Computational procedure to an accurate DFT simulation to solid st…
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DFT-simulated structures and thei…
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Most stable structures found through DFT calculations for d…
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The top view of density functional t…
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Schematic representation of the generation of starting structures for ...
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Optimized geometry structures and the DFT calculation results of (a) …
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DFT structures and relative stability of different surface species ...
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DFT Simulations (A and B) Structure configurations used in DFT ...
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Structural information used for the DFT calculations. …
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Properties of the DFT
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Computational parameters for d…
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FIG. S2. Phase stability benchmark of a range of DFT settings. The ...
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Selected mechanistic experiments and DFT ca…
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Performance of the different models, including a comparison to the DFT ...
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DFT calculated forces (dots) and the simulated forces (curve) between ...
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Figure S4. Top and side views of the DFT-opti…
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Examples of structurally optimized approximant…
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Example of implementing the DFT-based classification. Sce…
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Example of implementing the DFT-based classification. Sce…
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DFT calculations. (A-C) Most stable optimized structure (…
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Performance of the different models, including a compa…
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