By Hewett.
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Extra resources for Low-energy phenomenology of superstring-inspired E6 models
Example text
This observation has a simple physical interpretation: the fcc crystal structure of Cu is more stable than the simple cubic crystal structure. This conclusion is not surprising since Cu is in reality an fcc metal, but it is pleasing to find that our DFT calculations are in agreement with physical reality. We can also compare our calculated lattice constant with the experimental result. From the curve in Fig. 64 A ˚ and B0 140 GPa for Cu. 62 A GPa. For both quantities, our predictions are very close (although not equal to) the experimental values.
For every one of these choices, we are defining just one atom in the supercell, and the repetition of the supercell in space creates the simple cubic structure. Putting the atom at (0,0,0) may seem like the best choice from an aesthetic point of view, although (a/2,a/2,a/2) is also appealing because it puts the atom in the middle of the supercell. The point to remember is that any of these choices is mathematically equivalent, so they are all equally good from the point of view of doing an actual calculation.
This inexactness exists because the exact functional that the Hohenberg –Kohn theorem applies to is not known. So any time you (or anyone else) performs a DFT calculation, there is an intrinsic uncertainty that exists between the energies calculated with DFT and the true ground-state energies of the Schro¨dinger equation. In many situations, there is no direct way to estimate the magnitude of this uncertainty apart from careful comparisons with experimental measurements. As you read further through this book, we hope you will come to appreciate that there are many physical situations where the accuracy of DFT calculations is good enough to make powerful predictions about the properties of complex materials.
Low-energy phenomenology of superstring-inspired E6 models by Hewett.
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