Some ground-state properties of 3d and 4d metals studied using the generalized gradient approximation

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J Phys Condens Matter | / 6卷 / 1285-1291期
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The generalized gradient approximation (GGA) for the exchange-correlation energy has recently become available in a simple form that can be used in place of the local density approximation (LDA). We have applied this simplified GGA within a self-consistent LMTO method to study the equilibrium volume and bulk moduli of 3d and 4d transition metals. We have obtained systematic improvements of the results in comparison with those obtained using the LDA.
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