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← ScienceWhich outcome occurs when attempting to model a metallic crystal's band structure utilizing density functional theory with the local-density approximation?
A)Band gap is underestimated significantly✓
B)Accurate phonon dispersion is predicted
C)Magnetic order is incorrectly predicted
D)Fermi surface nesting is overestimated
💡 Explanation
The band gap is underestimated because in density functional theory, the local-density approximation's exchange-correlation functional does not properly cancel self-interactions; therefore, energy levels are raised more than they should be, rather than maintaining accuracy due to error cancelation.
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