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

K. Kokko; M. P. Das

doi:10.1088/0953-8984/10/6/012

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

K. Kokko^*, M. P. Das

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

18 Citations (Scopus)

Abstract

The generalized gradient approximation (GGA) for the exchange-correlation energy has recently become availabe 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.

Original language	English
Pages (from-to)	1285-1291
Number of pages	7
Journal	Journal of Physics Condensed Matter
Volume	10
Issue number	6
DOIs	https://doi.org/10.1088/0953-8984/10/6/012
Publication status	Published - 16 Feb 1998

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

abstract = "The generalized gradient approximation (GGA) for the exchange-correlation energy has recently become availabe 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.",

author = "K. Kokko and Das, {M. P.}",

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AU - Kokko, K.

AU - Das, M. P.

PY - 1998/2/16

Y1 - 1998/2/16

N2 - The generalized gradient approximation (GGA) for the exchange-correlation energy has recently become availabe 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.

AB - The generalized gradient approximation (GGA) for the exchange-correlation energy has recently become availabe 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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U2 - 10.1088/0953-8984/10/6/012

DO - 10.1088/0953-8984/10/6/012

M3 - Article

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VL - 10

SP - 1285

EP - 1291

JO - Journal of Physics Condensed Matter

JF - Journal of Physics Condensed Matter

IS - 6

ER -

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

Abstract

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