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papers [2011/04/29 16:48] – tate | papers [2011/04/30 12:59] – tate | ||
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Q. How do I know my band structure is right? | Q. How do I know my band structure is right? | ||
- | A. Look in the literature - someone else is bound to have calculated it. Results will vary a bit with different methods used. | + | A. Look in the literature - someone else is bound to have calculated it. Results will vary a bit with different methods used. Remember to reference others' |
Q. My material has 80 atoms per unit cell - that OK? | Q. My material has 80 atoms per unit cell - that OK? | ||
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A. No, it's best to stay away from these because you will need a much larger unit cell. This is because if you replace say 1% of Si with P, you will need 100 unit cells (99 with Si and 1 with P) to define the basic unit. Refer to the question above. | A. No, it's best to stay away from these because you will need a much larger unit cell. This is because if you replace say 1% of Si with P, you will need 100 unit cells (99 with Si and 1 with P) to define the basic unit. Refer to the question above. | ||
+ | Q. Can I study graphene? | ||
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+ | A. No. The 2-d nature of graphene requires special symmetry that is too complex for a beginning project. | ||
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+ | Q. Can I study conductivity as a function of temperature? | ||
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+ | A. No. All calculations are inherently T=0 calculations. | ||
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+ | Q. Can I study magnetic properties? | ||
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+ | A. There is an option to include spin polarization. |