All-electron self-consistent GW approximation: Application to Si, MnO, and NiO

Details All-electron self-consistent GW approximation: Application to Si, MnO, and NiO All-electron self-consistent GW approximation: Application to Si, MnO, and NiO

2003-10-29

arxiv.org/abs/cond-mat/0310677v1

Physics

Condensed Matter

5 pages, 3 figures

Scientific paper

10.1103/PhysRevLett.93.126406

We present a new kind self-consistent GW approximation (scGW) based on the all-electron, full-potential LMTO method. By iterating the eigenfunctions of the GW Hamiltonian, self-consistency in both the charge density and the quasiparticle spectrum is achieved. We explain why this form of self-consistency should be preferred to the conventional one. Then some results for Si are shown as a representative semiconductor, to establish agreement with a prior scGW calculation. Finally we consider many details in the electronic structure of the antiferromagnetic insulators MnO and NiO. Excellent agreement with experiment is shown for many properties, suggesting that a Landau quasiparticle (energy band) picture of MnO and NiO provides a reasonable description of electronic structure even in these correlated materials.

Affiliated with

Also associated with

No associations

Rating

All-electron self-consistent GW approximation: Application to Si, MnO, and NiO 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 All-electron self-consistent GW approximation: Application to Si, MnO, and NiO, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and All-electron self-consistent GW approximation: Application to Si, MnO, and NiO will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-199447