Use of gradient-corrected functionals in total-energy calculations for solids
- 15 October 1992
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 46 (15) , 9829-9832
- https://doi.org/10.1103/physrevb.46.9829
Abstract
We have used two gradient-corrected exchange-correlation functionals to compute the lattice constant, bulk modulus, and cohesive energy for the simple metal Al, the sp-bonded semiconductors Si, Ge, and GaAs, and the 4d transition metals Nb and Pd. We find no consistent improvement over the predictions of the local-density approximation.Keywords
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