Use of the Generalized Gradient Approximation in Pseudopotential Calculations of Solids

Details Use of the Generalized Gradient Approximation in Pseudopotential Calculations of Solids Use of the Generalized Gradient Approximation in Pseudopotential Calculations of Solids

1995-02-13

arxiv.org/abs/cond-mat/9502050v1

Physics

Condensed Matter

15 pages, latex, no figures

Scientific paper

10.1103/PhysRevB.51.9521

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.

Affiliated with

Also associated with

No associations

Rating

Use of the Generalized Gradient Approximation in Pseudopotential Calculations of Solids does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Use of the Generalized Gradient Approximation in Pseudopotential Calculations of Solids, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Use of the Generalized Gradient Approximation in Pseudopotential Calculations of Solids will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-531493