USE OF THE GENERALIZED GRADIENT APPROXIMATION IN PSEUDOPOTENTIAL CALCULATIONS OF SOLIDS

被引：73

作者：

JUAN, YM

KAXIRAS, E

GORDON, RG

机构：

[1] HARVARD UNIV, DIV APPL SCI, CAMBRIDGE, MA 02138 USA

[2] HARVARD UNIV, DEPT CHEM, CAMBRIDGE, MA 02138 USA

来源：

PHYSICAL REVIEW B | 1995年 / 51卷 / 15期

关键词：

D O I：

10.1103/PhysRevB.51.9521

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present a study of the equilibrium properties of sp-bonded solids within the pseudopotential approach, employing recently proposed generalized gradient approximation (GGA) exchange-correlation functionals. We analyze the effects of the gradient corrections on the behavior of the pseudopotentials and discuss possible approaches for constructing pseudopotentials self-consistently in the context of gradient-corrected functionals. The calculated equilibrium properties of solids using the GGA functionals are compared to the ones obtained through the local density approximation (LDA) and to experimental data. A significant improvement over the LDA results is achieved with the use of the GGA functionals for cohesive energies. For the lattice constant, the same accuracy as in LDA can be obtained when the nonlinear coupling between core and valence electrons introduced by the exchange-correlation functionals is properly taken into account. However, GGA functionals give bulk moduli that are too small compared to experiment. © 1995 The American Physical Society.

引用

页码：9521 / 9525

页数：5

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